1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

C89H93ClF2I2N10O9S2 — CID 162100019

About 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid

1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (PubChem CID 162100019) has the molecular formula C89H93ClF2I2N10O9S2 and a molecular weight of 1838.17 g/mol. Its IUPAC name is 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• PubChem CID: 162100019
• Molecular Formula: C89H93ClF2I2N10O9S2
• Molecular Weight: 1838.17 g/mol
• Exact Mass: 1836.43
• IUPAC Name: 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
• SMILES: C.C.CC(C)=C(Cl)N(C)C.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(F)cccc5I)sc4-c4ccccc43)cc2)c1.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)O)sc4-c4ccccc43)cc2)c1.Nc1c(F)cccc1I
• InChI: InChI=1S/C41H36FIN4O4S.C34H32N4O5S.C6H12ClN.C6H5FIN.2CH4/c1-25-19-31(38(44-22-25)46-23-41(24-46)14-17-51-18-15-41)39(49)45-28-11-9-26(10-12-28)40(50)47-16-13-27-20-36(52-37(27)29-5-2-3-8-34(29)47)35(48)21-30-32(42)6-4-7-33(30)43;1-21-16-26(30(35-18-21)37-19-34(20-37)11-14-43-15-12-34)31(39)36-24-8-6-22(7-9-24)32(40)38-13-10-23-17-28(33(41)42)44-29(23)25-4-2-3-5-27(25)38;1-5(2)6(7)8(3)4;7-4-2-1-3-5(8)6(4)9;;/h2-12,19-20,22H,13-18,21,23-24H2,1H3,(H,45,49);2-9,16-18H,10-15,19-20H2,1H3,(H,36,39)(H,41,42);1-4H3;1-3H,9H2;2*1H4
• InChIKey: ZETGZTOGVBHOFH-UHFFFAOYSA-N
• XLogP: 19.57
• TPSA: 233.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.17
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The IUPAC name of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid (CID 162100019) is 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid.

What is the SMILES notation for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The canonical SMILES for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is C.C.CC(C)=C(Cl)N(C)C.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(F)cccc5I)sc4-c4ccccc43)cc2)c1.Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)O)sc4-c4ccccc43)cc2)c1.Nc1c(F)cccc1I.

What is the InChIKey of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

The InChIKey is ZETGZTOGVBHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FIN4O4S.C34H32N4O5S.C6H12ClN.C6H5FIN.2CH4/c1-25-19-31(38(44-22-25)46-23-41(24-46)14-17-51-18-15-41)39(49)45-28-11-9-26(10-12-28)40(50)47-16-13-27-20-36(52-37(27)29-5-2-3-8-34(29)47)35(48)21-30-32(42)6-4-7-33(30)43;1-21-16-26(30(35-18-21)37-19-34(20-37)11-14-43-15-12-34)31(39)36-24-8-6-22(7-9-24)32(40)38-13-10-23-17-28(33(41)42)44-29(23)25-4-2-3-5-27(25)38;1-5(2)6(7)8(3)4;7-4-2-1-3-5(8)6(4)9;;/h2-12,19-20,22H,13-18,21,23-24H2,1H3,(H,45,49);2-9,16-18H,10-15,19-20H2,1H3,(H,36,39)(H,41,42);1-4H3;1-3H,9H2;2*1H4.

What are the key properties of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid?

1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid has a molecular weight of 1838.17 g/mol, XLogP of 19.57, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2-fluoro-6-iodoaniline;N-[4-[2-[2-(2-fluoro-6-iodophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide;methane;6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 162100019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).