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

C39H36F3N5O5S2 — CID 137391603

IUPACN-(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
SMILESCC1(C)CCN(c2ncccc2C(=O)Nc2ccc(C(O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ccc(F)cc43)cc2)CCS1(=O)=O
InChIInChI=1S/C39H36F3N5O5S2/c1-39(2)15-18-46(19-20-54(39,51)52)35-28(5-4-16-43-35)36(48)44-26-11-8-23(9-12-26)38(50)47-17-14-24-21-32(37(49)45-33-29(41)6-3-7-30(33)42)53-34(24)27-13-10-25(40)22-31(27)47/h3-13,16,21-22,38,50H,14-15,17-20H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyRIEGKMIJBUHHOP-UHFFFAOYSA-N
MW775.88 g/mol
LogP7.19
Rot. Bonds7

About 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

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 (PubChem CID 137391603) has the molecular formula C39H36F3N5O5S2 and a molecular weight of 775.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID137391603
Molecular FormulaC39H36F3N5O5S2
Molecular Weight775.88 g/mol
Exact Mass775.21
IUPAC NameN-(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
SMILESCC1(C)CCN(c2ncccc2C(=O)Nc2ccc(C(O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ccc(F)cc43)cc2)CCS1(=O)=O
InChIInChI=1S/C39H36F3N5O5S2/c1-39(2)15-18-46(19-20-54(39,51)52)35-28(5-4-16-43-35)36(48)44-26-11-8-23(9-12-26)38(50)47-17-14-24-21-32(37(49)45-33-29(41)6-3-7-30(33)42)53-34(24)27-13-10-25(40)22-31(27)47/h3-13,16,21-22,38,50H,14-15,17-20H2,1-2H3,(H,44,48)(H,45,49)
InChIKeyRIEGKMIJBUHHOP-UHFFFAOYSA-N
XLogP7.19
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.88
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249026
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
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
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-cyclopropyl-6-[4-[[2-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 72725519
2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-[2-(2,4,6-trifluorophenyl)acetyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide
CID 159158514
9,10-difluoro-6-[4-[[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 137389106
8-fluoro-N-(2-fluorophenyl)-6-methyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 142512349

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CCN(c2ncccc2C(=O)Nc2ccc(C(O)N3CCc4cc(C(=O)Nc5c(F)cccc5F)sc4-c4ccc(F)cc43)cc2)CCS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is RIEGKMIJBUHHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F3N5O5S2/c1-39(2)15-18-46(19-20-54(39,51)52)35-28(5-4-16-43-35)36(48)44-26-11-8-23(9-12-26)38(50)47-17-14-24-21-32(37(49)45-33-29(41)6-3-7-30(33)42)53-34(24)27-13-10-25(40)22-31(27)47/h3-13,16,21-22,38,50H,14-15,17-20H2,1-2H3,(H,44,48)(H,45,49).
What are the key properties of 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?
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 has a molecular weight of 775.88 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137391603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).