benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane

C185H218Br5ClF18IN27O10S8Si — CID 157371466

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane (PubChem CID 157371466) has the molecular formula C185H218Br5ClF18IN27O10S8Si and a molecular weight of 4168.42 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane
• PubChem CID: 157371466
• Molecular Formula: C185H218Br5ClF18IN27O10S8Si
• Molecular Weight: 4168.42 g/mol
• Exact Mass: 4159.93
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane
• SMILES: Brc1cccc2cccc(Br)c12.Brc1cccc2cccc(I)c12.C.C.C.C=CC(=O)Cl.C[Si](C)(C)C(F)(F)F.FC(F)(F)c1cccc2cccc(Br)c12.FC(F)(F)c1cccc2cccc(Br)c12.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C(F)(F)F)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C(F)(F)F)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C(F)(F)F)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCNC3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H42F3N7O3.C34H38F3N7O2.C32H37F3N6O.C28H37N7O3.2C11H6BrF3.C10H6Br2.C10H6BrI.C4H9F3Si.C3H3ClO.3CH4.8H2S/c1-43-22-30-23-48(20-21-49(30)38(50)52-25-27-10-4-3-5-11-27)36-31-15-9-19-47(24-33(31)44-37(45-36)51-26-29-14-8-18-46(29)2)34-17-7-13-28-12-6-16-32(35(28)34)39(40,41)42;1-4-30(45)44-18-17-43(20-25(44)19-38-2)32-26-12-8-16-42(21-28(26)39-33(40-32)46-22-24-11-7-15-41(24)3)29-14-6-10-23-9-5-13-27(31(23)29)34(35,36)37;1-36-18-22-8-5-17-41(19-22)30-25-12-7-16-40(20-27(25)37-31(38-30)42-21-24-11-6-15-39(24)2)28-14-4-10-23-9-3-13-26(29(23)28)32(33,34)35;1-29-16-23-18-34(14-15-35(23)28(36)38-19-21-8-4-3-5-9-21)26-24-11-6-12-30-17-25(24)31-27(32-26)37-20-22-10-7-13-33(22)2;2*12-9-6-2-4-7-3-1-5-8(10(7)9)11(13,14)15;2*11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-8(2,3)4(5,6)7;1-2-3(4)5;;;;;;;;;;;/h3-7,10-13,16-17,29-30H,8-9,14-15,18-26H2,2H3;4-6,9-10,13-14,24-25H,1,7-8,11-12,15-22H2,3H3;3-4,9-10,13-14,22,24H,5-8,11-12,15-21H2,2H3;3-5,8-9,22-23,30H,6-7,10-20H2,2H3;2*1-6H;2*1-6H;1-3H3;2H,1H2;3*1H4;8*1H2/t29-,30-;24-,25-;22-,24-;22-,23-;;;;;;;;;;;;;;;;;/m0000................./s1
• InChIKey: BJUUOKMMKNGNRI-KCACXJLTSA-N
• XLogP: 44.95
• TPSA: 301.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4168.42
LogP ≤ 5	44.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane (CID 157371466) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane is Brc1cccc2cccc(Br)c12.Brc1cccc2cccc(I)c12.C.C.C.C=CC(=O)Cl.C[Si](C)(C)C(F)(F)F.FC(F)(F)c1cccc2cccc(Br)c12.FC(F)(F)c1cccc2cccc(Br)c12.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C(F)(F)F)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C(F)(F)F)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCN(c2cccc4cccc(C(F)(F)F)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCCNC3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane?

The InChIKey is BJUUOKMMKNGNRI-KCACXJLTSA-N. The full InChI is InChI=1S/C39H42F3N7O3.C34H38F3N7O2.C32H37F3N6O.C28H37N7O3.2C11H6BrF3.C10H6Br2.C10H6BrI.C4H9F3Si.C3H3ClO.3CH4.8H2S/c1-43-22-30-23-48(20-21-49(30)38(50)52-25-27-10-4-3-5-11-27)36-31-15-9-19-47(24-33(31)44-37(45-36)51-26-29-14-8-18-46(29)2)34-17-7-13-28-12-6-16-32(35(28)34)39(40,41)42;1-4-30(45)44-18-17-43(20-25(44)19-38-2)32-26-12-8-16-42(21-28(26)39-33(40-32)46-22-24-11-7-15-41(24)3)29-14-6-10-23-9-5-13-27(31(23)29)34(35,36)37;1-36-18-22-8-5-17-41(19-22)30-25-12-7-16-40(20-27(25)37-31(38-30)42-21-24-11-6-15-39(24)2)28-14-4-10-23-9-3-13-26(29(23)28)32(33,34)35;1-29-16-23-18-34(14-15-35(23)28(36)38-19-21-8-4-3-5-9-21)26-24-11-6-12-30-17-25(24)31-27(32-26)37-20-22-10-7-13-33(22)2;2*12-9-6-2-4-7-3-1-5-8(10(7)9)11(13,14)15;2*11-8-5-1-3-7-4-2-6-9(12)10(7)8;1-8(2,3)4(5,6)7;1-2-3(4)5;;;;;;;;;;;/h3-7,10-13,16-17,29-30H,8-9,14-15,18-26H2,2H3;4-6,9-10,13-14,24-25H,1,7-8,11-12,15-22H2,3H3;3-4,9-10,13-14,22,24H,5-8,11-12,15-21H2,2H3;3-5,8-9,22-23,30H,6-7,10-20H2,2H3;2*1-6H;2*1-6H;1-3H3;2H,1H2;3*1H4;8*1H2/t29-,30-;24-,25-;22-,24-;22-,23-;;;;;;;;;;;;;;;;;/m0000................./s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane?

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane has a molecular weight of 4168.42 g/mol, XLogP of 44.95, 29 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate;1-bromo-8-iodonaphthalene;bis(1-bromo-8-(trifluoromethyl)naphthalene);1,8-dibromonaphthalene;1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepine;methane;prop-2-enoyl chloride;sulfane;trimethyl(trifluoromethyl)silane is sourced from PubChem (CID 157371466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).