N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C42H37FN6O4 — CID 137389483

IUPACN-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ccc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCC2
InChIInChI=1S/C42H37FN6O4/c43-28-10-13-30-35(22-28)49(17-14-27-21-36(53-37(27)30)38-45-33-5-1-2-6-34(33)46-38)41(51)25-8-11-29(12-9-25)44-40(50)31-20-26-4-3-7-32(26)47-39(31)48-23-42(24-48)15-18-52-19-16-42/h1-2,5-6,8-13,20-22H,3-4,7,14-19,23-24H2,(H,44,50)(H,45,46)
InChIKeyQEFVDCYVYNOUQV-UHFFFAOYSA-N
MW708.79 g/mol
LogP7.58
Rot. Bonds5

About N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 137389483) has the molecular formula C42H37FN6O4 and a molecular weight of 708.79 g/mol. Its IUPAC name is N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID137389483
Molecular FormulaC42H37FN6O4
Molecular Weight708.79 g/mol
Exact Mass708.29
IUPAC NameN-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ccc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCC2
InChIInChI=1S/C42H37FN6O4/c43-28-10-13-30-35(22-28)49(17-14-27-21-36(53-37(27)30)38-45-33-5-1-2-6-34(33)46-38)41(51)25-8-11-29(12-9-25)44-40(50)31-20-26-4-3-7-32(26)47-39(31)48-23-42(24-48)15-18-52-19-16-42/h1-2,5-6,8-13,20-22H,3-4,7,14-19,23-24H2,(H,44,50)(H,45,46)
InChIKeyQEFVDCYVYNOUQV-UHFFFAOYSA-N
XLogP7.58
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 137389483) is N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ccc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCC2.
What is the InChIKey of N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is QEFVDCYVYNOUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN6O4/c43-28-10-13-30-35(22-28)49(17-14-27-21-36(53-37(27)30)38-45-33-5-1-2-6-34(33)46-38)41(51)25-8-11-29(12-9-25)44-40(50)31-20-26-4-3-7-32(26)47-39(31)48-23-42(24-48)15-18-52-19-16-42/h1-2,5-6,8-13,20-22H,3-4,7,14-19,23-24H2,(H,44,50)(H,45,46).
What are the key properties of N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide has a molecular weight of 708.79 g/mol, XLogP of 7.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1H-benzimidazol-2-yl)-8-fluoro-4,5-dihydrofuro[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 137389483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).