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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C39H34FN7O4 — CID 137384564

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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 137384564) has the molecular formula C39H34FN7O4 and a molecular weight of 683.74 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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• PubChem CID: 137384564
• Molecular Formula: C39H34FN7O4
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.27
• IUPAC Name: 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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
• SMILES: Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncc(F)cc43)cc2)c1
• InChI: InChI=1S/C39H34FN7O4/c1-23-16-28(36(42-19-23)46-21-39(22-46)11-14-50-15-12-39)37(48)43-27-8-6-24(7-9-27)38(49)47-13-10-25-17-32(35-44-29-4-2-3-5-30(29)45-35)51-34(25)33-31(47)18-26(40)20-41-33/h2-9,16-20H,10-15,21-22H2,1H3,(H,43,48)(H,44,45)
• InChIKey: NBXFCDDUKNCSRY-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 129.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 137384564) 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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6ccccc6[nH]5)oc4-c4ncc(F)cc43)cc2)c1.

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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?

The InChIKey is NBXFCDDUKNCSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN7O4/c1-23-16-28(36(42-19-23)46-21-39(22-46)11-14-50-15-12-39)37(48)43-27-8-6-24(7-9-27)38(49)47-13-10-25-17-32(35-44-29-4-2-3-5-30(29)45-35)51-34(25)33-31(47)18-26(40)20-41-33/h2-9,16-20H,10-15,21-22H2,1H3,(H,43,48)(H,44,45).

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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 683.74 g/mol, XLogP of 6.80, 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]-5-methyl-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 137384564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).