N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C38H32F3N5O4S — CID 137389188

IUPACN-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCC1(CNc2ncccc2C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ccc(F)cc43)cc2)CCCO1
InChIInChI=1S/C38H32F3N5O4S/c1-38(15-4-18-50-38)21-43-34-27(5-3-16-42-34)35(47)44-25-11-8-22(9-12-25)37(49)46-17-14-23-19-31(36(48)45-32-28(40)6-2-7-29(32)41)51-33(23)26-13-10-24(39)20-30(26)46/h2-3,5-13,16,19-20H,4,14-15,17-18,21H2,1H3,(H,42,43)(H,44,47)(H,45,48)
InChIKeyAAHUGFUEWPQVNM-UHFFFAOYSA-N
MW711.77 g/mol
LogP7.92
Rot. Bonds8

About N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 137389188) has the molecular formula C38H32F3N5O4S and a molecular weight of 711.77 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID137389188
Molecular FormulaC38H32F3N5O4S
Molecular Weight711.77 g/mol
Exact Mass711.21
IUPAC NameN-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCC1(CNc2ncccc2C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ccc(F)cc43)cc2)CCCO1
InChIInChI=1S/C38H32F3N5O4S/c1-38(15-4-18-50-38)21-43-34-27(5-3-16-42-34)35(47)44-25-11-8-22(9-12-25)37(49)46-17-14-23-19-31(36(48)45-32-28(40)6-2-7-29(32)41)51-33(23)26-13-10-24(39)20-30(26)46/h2-3,5-13,16,19-20H,4,14-15,17-18,21H2,1H3,(H,42,43)(H,44,47)(H,45,48)
InChIKeyAAHUGFUEWPQVNM-UHFFFAOYSA-N
XLogP7.92
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.77
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-(oxan-4-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137388969
N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[5-fluoro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137388936
N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 137384676
N-(2,6-difluorophenyl)-12-fluoro-9-[4-[[3-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)benzoyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 137384637
6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391360
N-(2,6-difluorophenyl)-6-[[4-[[2-(7,7-dimethyl-1,1-dioxo-1,4-thiazepan-4-yl)pyridine-3-carbonyl]amino]phenyl]-hydroxymethyl]-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391603
N-(2-fluoro-6-propan-2-ylphenyl)-12-methyl-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 142511789
N-(3,5-dichloro-4-pyridinyl)-8-fluoro-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-carboxamide
CID 137389315
8-fluoro-6-[4-[[5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(1,3-oxazol-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137389067
6-[4-[[5-cyano-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2,6-dichlorophenyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391407
N-(2-chloro-6-fluorophenyl)-12-methyl-9-[4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-3-thia-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 137384521
6-[4-[[5,6-dimethyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carbonyl]amino]benzoyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 121276501

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 137389188) is N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is CC1(CNc2ncccc2C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ccc(F)cc43)cc2)CCCO1.
What is the InChIKey of N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is AAHUGFUEWPQVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N5O4S/c1-38(15-4-18-50-38)21-43-34-27(5-3-16-42-34)35(47)44-25-11-8-22(9-12-25)37(49)46-17-14-23-19-31(36(48)45-32-28(40)6-2-7-29(32)41)51-33(23)26-13-10-24(39)20-30(26)46/h2-3,5-13,16,19-20H,4,14-15,17-18,21H2,1H3,(H,42,43)(H,44,47)(H,45,48).
What are the key properties of N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 711.77 g/mol, XLogP of 7.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-8-fluoro-6-[4-[[2-[(2-methyloxolan-2-yl)methylamino]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 137389188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).