N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 137384487

IUPACN-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6cccc(F)c6[nH]5)oc4-c4ccncc43)cc2)c1
InChIInChI=1S/C39H34FN7O4/c1-23-17-28(36(42-19-23)46-21-39(22-46)11-15-50-16-12-39)37(48)43-26-7-5-24(6-8-26)38(49)47-14-10-25-18-32(51-34(25)27-9-13-41-20-31(27)47)35-44-30-4-2-3-29(40)33(30)45-35/h2-9,13,17-20H,10-12,14-16,21-22H2,1H3,(H,43,48)(H,44,45)
InChIKeyWJJALGBEIZXLDE-UHFFFAOYSA-N
MW683.74 g/mol
LogP6.80
Rot. Bonds5

About N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 137384487) has the molecular formula C39H34FN7O4 and a molecular weight of 683.74 g/mol. Its IUPAC name is N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 NameN-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 CID137384487
Molecular FormulaC39H34FN7O4
Molecular Weight683.74 g/mol
Exact Mass683.27
IUPAC NameN-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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
SMILESCc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(-c5nc6cccc(F)c6[nH]5)oc4-c4ccncc43)cc2)c1
InChIInChI=1S/C39H34FN7O4/c1-23-17-28(36(42-19-23)46-21-39(22-46)11-15-50-16-12-39)37(48)43-26-7-5-24(6-8-26)38(49)47-14-10-25-18-32(51-34(25)27-9-13-41-20-31(27)47)35-44-30-4-2-3-29(40)33(30)45-35/h2-9,13,17-20H,10-12,14-16,21-22H2,1H3,(H,43,48)(H,44,45)
InChIKeyWJJALGBEIZXLDE-UHFFFAOYSA-N
XLogP6.80
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.74
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 137384487) is N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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(-c5nc6cccc(F)c6[nH]5)oc4-c4ccncc43)cc2)c1.
What is the InChIKey of N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 WJJALGBEIZXLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN7O4/c1-23-17-28(36(42-19-23)46-21-39(22-46)11-15-50-16-12-39)37(48)43-26-7-5-24(6-8-26)38(49)47-14-10-25-18-32(51-34(25)27-9-13-41-20-31(27)47)35-44-30-4-2-3-29(40)33(30)45-35/h2-9,13,17-20H,10-12,14-16,21-22H2,1H3,(H,43,48)(H,44,45).
What are the key properties of N-[4-[4-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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-(7-fluoro-1H-benzimidazol-2-yl)-3-oxa-9,12-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 137384487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).