N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C42H36ClF2N5O4S — CID 121276520

IUPACN-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1F)CC2
InChIInChI=1S/C42H36ClF2N5O4S/c43-30-7-4-8-31(44)36(30)48-40(52)35-20-25-13-16-50(34-10-2-1-6-28(34)37(25)55-35)41(53)27-12-11-26(21-32(27)45)46-39(51)29-19-24-5-3-9-33(24)47-38(29)49-22-42(23-49)14-17-54-18-15-42/h1-2,4,6-8,10-12,19-21H,3,5,9,13-18,22-23H2,(H,46,51)(H,48,52)
InChIKeyJPRILFXWSSQTIL-UHFFFAOYSA-N
MW780.30 g/mol
LogP8.55
Rot. Bonds6

About N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 121276520) has the molecular formula C42H36ClF2N5O4S and a molecular weight of 780.30 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID121276520
Molecular FormulaC42H36ClF2N5O4S
Molecular Weight780.30 g/mol
Exact Mass779.21
IUPAC NameN-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESO=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1F)CC2
InChIInChI=1S/C42H36ClF2N5O4S/c43-30-7-4-8-31(44)36(30)48-40(52)35-20-25-13-16-50(34-10-2-1-6-28(34)37(25)55-35)41(53)27-12-11-26(21-32(27)45)46-39(51)29-19-24-5-3-9-33(24)47-38(29)49-22-42(23-49)14-17-54-18-15-42/h1-2,4,6-8,10-12,19-21H,3,5,9,13-18,22-23H2,(H,46,51)(H,48,52)
InChIKeyJPRILFXWSSQTIL-UHFFFAOYSA-N
XLogP8.55
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.30
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 121276520) is N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is O=C(Nc1c(F)cccc1Cl)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cc4c(nc3N3CC5(CCOCC5)C3)CCC4)cc1F)CC2.
What is the InChIKey of N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is JPRILFXWSSQTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36ClF2N5O4S/c43-30-7-4-8-31(44)36(30)48-40(52)35-20-25-13-16-50(34-10-2-1-6-28(34)37(25)55-35)41(53)27-12-11-26(21-32(27)45)46-39(51)29-19-24-5-3-9-33(24)47-38(29)49-22-42(23-49)14-17-54-18-15-42/h1-2,4,6-8,10-12,19-21H,3,5,9,13-18,22-23H2,(H,46,51)(H,48,52).
What are the key properties of N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 780.30 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-fluorophenyl)-6-[2-fluoro-4-[[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 121276520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).