CID 163972281

C61H75B2Cl2F9N10O8 — CID 163972281

IUPAC—
SMILESC.C.CC(C)=O.CO.Cc1nnn2c1-c1ccc(C3=CCN(C(C)C)CC3)cc1C(Nc1cccc(Cl)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNCC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[B].[B]
InChIInChI=1S/C26H30ClN5.C23H24ClN5.C3H6O.3C2HF3O2.CH4O.2CH4.2B/c1-17(2)31-12-9-19(10-13-31)20-7-8-23-24(15-20)25(28-22-6-4-5-21(27)16-22)11-14-32-26(23)18(3)29-30-32;1-15-23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-29(23)28-27-15)26-19-4-2-3-18(24)14-19;1-3(2)4;3*3-2(4,5)1(6)7;1-2;;;;/h4-9,15-17,25,28H,10-14H2,1-3H3;2-7,13-14,22,25-26H,8-12H2,1H3;1-2H3;3*(H,6,7);2H,1H3;2*1H4;;
InChIKeyOEGGYCNXQQIQCB-UHFFFAOYSA-N
MW1339.84 g/mol
LogP13.42
Rot. Bonds7

About CID 163972281

CID 163972281 (PubChem CID 163972281) has the molecular formula C61H75B2Cl2F9N10O8 and a molecular weight of 1339.84 g/mol.

Molecular Properties

Compound NameCID 163972281
PubChem CID163972281
Molecular FormulaC61H75B2Cl2F9N10O8
Molecular Weight1339.84 g/mol
Exact Mass1338.52
IUPAC Name—
SMILESC.C.CC(C)=O.CO.Cc1nnn2c1-c1ccc(C3=CCN(C(C)C)CC3)cc1C(Nc1cccc(Cl)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNCC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[B].[B]
InChIInChI=1S/C26H30ClN5.C23H24ClN5.C3H6O.3C2HF3O2.CH4O.2CH4.2B/c1-17(2)31-12-9-19(10-13-31)20-7-8-23-24(15-20)25(28-22-6-4-5-21(27)16-22)11-14-32-26(23)18(3)29-30-32;1-15-23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-29(23)28-27-15)26-19-4-2-3-18(24)14-19;1-3(2)4;3*3-2(4,5)1(6)7;1-2;;;;/h4-9,15-17,25,28H,10-14H2,1-3H3;2-7,13-14,22,25-26H,8-12H2,1H3;1-2H3;3*(H,6,7);2H,1H3;2*1H4;;
InChIKeyOEGGYCNXQQIQCB-UHFFFAOYSA-N
XLogP13.42
TPSA249.95 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.84
LogP ≤ 513.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(7S)-N-(3-chlorophenyl)-1-methyl-9-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042798
N-(3-chlorophenyl)-9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 172816479
N-(3-chlorophenyl)-9-(1-cyclobutyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 172761280
CID 163499026
CID 163499026
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075
N-(1H-indol-5-yl)-1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 175991430
N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 169424560
(1Z)-1-(1-aminoethylidene)-5-N-(3-chlorophenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166877847
tert-butyl 4-[7-(5-chloro-2-fluoroanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162495277
3-[(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)amino]phenol;tert-butyl 3-[7-(3-hydroxyanilino)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-9-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate;3-[[9-(2,5-dihydro-1H-pyrrol-3-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]amino]phenol;methane;bis(2,2,2-trifluoroacetic acid)
CID 163809784
9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-N-(3-methoxyphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042773
9-(1-cyclopentyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-3-methylphenyl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 163903865

Frequently Asked Questions

What is the IUPAC name of CID 163972281?
The IUPAC name of CID 163972281 (CID 163972281) is not available.
What is the SMILES notation for CID 163972281?
The canonical SMILES for CID 163972281 is C.C.CC(C)=O.CO.Cc1nnn2c1-c1ccc(C3=CCN(C(C)C)CC3)cc1C(Nc1cccc(Cl)c1)CC2.Cc1nnn2c1-c1ccc(C3=CCNCC3)cc1C(Nc1cccc(Cl)c1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[B].[B].
What is the InChIKey of CID 163972281?
The InChIKey is OEGGYCNXQQIQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5.C23H24ClN5.C3H6O.3C2HF3O2.CH4O.2CH4.2B/c1-17(2)31-12-9-19(10-13-31)20-7-8-23-24(15-20)25(28-22-6-4-5-21(27)16-22)11-14-32-26(23)18(3)29-30-32;1-15-23-20-6-5-17(16-7-10-25-11-8-16)13-21(20)22(9-12-29(23)28-27-15)26-19-4-2-3-18(24)14-19;1-3(2)4;3*3-2(4,5)1(6)7;1-2;;;;/h4-9,15-17,25,28H,10-14H2,1-3H3;2-7,13-14,22,25-26H,8-12H2,1H3;1-2H3;3*(H,6,7);2H,1H3;2*1H4;;.
What are the key properties of CID 163972281?
CID 163972281 has a molecular weight of 1339.84 g/mol, XLogP of 13.42, 7 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163972281 is sourced from PubChem (CID 163972281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).