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)-5,6,7,8-tetrahydroquinoline-3-carboxamide

C43H39FN6O4 — CID 137389034

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)-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ccc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCCC2
InChIInChI=1S/C43H39FN6O4/c44-29-11-14-31-36(23-29)50(18-15-28-22-37(54-38(28)31)39-46-34-7-3-4-8-35(34)47-39)42(52)26-9-12-30(13-10-26)45-41(51)32-21-27-5-1-2-6-33(27)48-40(32)49-24-43(25-49)16-19-53-20-17-43/h3-4,7-14,21-23H,1-2,5-6,15-20,24-25H2,(H,45,51)(H,46,47)
InChIKeyIFFVMFSQDMSEEK-UHFFFAOYSA-N
MW722.82 g/mol
LogP7.97
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)-5,6,7,8-tetrahydroquinoline-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)-5,6,7,8-tetrahydroquinoline-3-carboxamide (PubChem CID 137389034) has the molecular formula C43H39FN6O4 and a molecular weight of 722.82 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)-5,6,7,8-tetrahydroquinoline-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)-5,6,7,8-tetrahydroquinoline-3-carboxamide
PubChem CID137389034
Molecular FormulaC43H39FN6O4
Molecular Weight722.82 g/mol
Exact Mass722.30
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)-5,6,7,8-tetrahydroquinoline-3-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ccc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCCC2
InChIInChI=1S/C43H39FN6O4/c44-29-11-14-31-36(23-29)50(18-15-28-22-37(54-38(28)31)39-46-34-7-3-4-8-35(34)47-39)42(52)26-9-12-30(13-10-26)45-41(51)32-21-27-5-1-2-6-33(27)48-40(32)49-24-43(25-49)16-19-53-20-17-43/h3-4,7-14,21-23H,1-2,5-6,15-20,24-25H2,(H,45,51)(H,46,47)
InChIKeyIFFVMFSQDMSEEK-UHFFFAOYSA-N
XLogP7.97
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 57.97
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)-5,6,7,8-tetrahydroquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-5,6,7,8-tetrahydroquinoline-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)-5,6,7,8-tetrahydroquinoline-3-carboxamide (CID 137389034) 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)-5,6,7,8-tetrahydroquinoline-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)-5,6,7,8-tetrahydroquinoline-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)-5,6,7,8-tetrahydroquinoline-3-carboxamide is O=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ccc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCCC2.
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)-5,6,7,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is IFFVMFSQDMSEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39FN6O4/c44-29-11-14-31-36(23-29)50(18-15-28-22-37(54-38(28)31)39-46-34-7-3-4-8-35(34)47-39)42(52)26-9-12-30(13-10-26)45-41(51)32-21-27-5-1-2-6-33(27)48-40(32)49-24-43(25-49)16-19-53-20-17-43/h3-4,7-14,21-23H,1-2,5-6,15-20,24-25H2,(H,45,51)(H,46,47).
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)-5,6,7,8-tetrahydroquinoline-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)-5,6,7,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 722.82 g/mol, XLogP of 7.97, 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)-5,6,7,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 137389034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).