N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

C41H36FN7O4 — CID 137384563

IUPACN-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-c3ncc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCC2
InChIInChI=1S/C41H36FN7O4/c42-27-20-33-35(43-21-27)36-26(19-34(53-36)37-45-31-5-1-2-6-32(31)46-37)12-15-49(33)40(51)24-8-10-28(11-9-24)44-39(50)29-18-25-4-3-7-30(25)47-38(29)48-22-41(23-48)13-16-52-17-14-41/h1-2,5-6,8-11,18-21H,3-4,7,12-17,22-23H2,(H,44,50)(H,45,46)
InChIKeyZWDXZVXPEFEUEL-UHFFFAOYSA-N
MW709.78 g/mol
LogP6.98
Rot. Bonds5

About N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (PubChem CID 137384563) has the molecular formula C41H36FN7O4 and a molecular weight of 709.78 g/mol. Its IUPAC name is N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
PubChem CID137384563
Molecular FormulaC41H36FN7O4
Molecular Weight709.78 g/mol
Exact Mass709.28
IUPAC NameN-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-c3ncc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCC2
InChIInChI=1S/C41H36FN7O4/c42-27-20-33-35(43-21-27)36-26(19-34(53-36)37-45-31-5-1-2-6-32(31)46-37)12-15-49(33)40(51)24-8-10-28(11-9-24)44-39(50)29-18-25-4-3-7-30(25)47-38(29)48-22-41(23-48)13-16-52-17-14-41/h1-2,5-6,8-11,18-21H,3-4,7,12-17,22-23H2,(H,44,50)(H,45,46)
InChIKeyZWDXZVXPEFEUEL-UHFFFAOYSA-N
XLogP6.98
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.78
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide (CID 137384563) is N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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-c3ncc(F)cc32)cc1)c1cc2c(nc1N1CC3(CCOCC3)C1)CCC2.
What is the InChIKey of N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
The InChIKey is ZWDXZVXPEFEUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36FN7O4/c42-27-20-33-35(43-21-27)36-26(19-34(53-36)37-45-31-5-1-2-6-32(31)46-37)12-15-49(33)40(51)24-8-10-28(11-9-24)44-39(50)29-18-25-4-3-7-30(25)47-38(29)48-22-41(23-48)13-16-52-17-14-41/h1-2,5-6,8-11,18-21H,3-4,7,12-17,22-23H2,(H,44,50)(H,45,46).
What are the key properties of N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide?
N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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 709.78 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-benzimidazol-2-yl)-12-fluoro-3-oxa-9,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-9-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 137384563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).