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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide

C42H37FN6O4 — CID 137384426

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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ncc(F)cc32)cc1)c1cc2c(cc1N1CC3(CCOCC3)C1)CCC2
InChIInChI=1S/C42H37FN6O4/c43-29-21-35-37(44-22-29)38-28(20-36(53-38)39-46-32-6-1-2-7-33(32)47-39)12-15-49(35)41(51)25-8-10-30(11-9-25)45-40(50)31-18-26-4-3-5-27(26)19-34(31)48-23-42(24-48)13-16-52-17-14-42/h1-2,6-11,18-22H,3-5,12-17,23-24H2,(H,45,50)(H,46,47)
InChIKeyCPBRVBGGEJGNRD-UHFFFAOYSA-N
MW708.79 g/mol
LogP7.58
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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 137384426) has the molecular formula C42H37FN6O4 and a molecular weight of 708.79 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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID137384426
Molecular FormulaC42H37FN6O4
Molecular Weight708.79 g/mol
Exact Mass708.29
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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ncc(F)cc32)cc1)c1cc2c(cc1N1CC3(CCOCC3)C1)CCC2
InChIInChI=1S/C42H37FN6O4/c43-29-21-35-37(44-22-29)38-28(20-36(53-38)39-46-32-6-1-2-7-33(32)47-39)12-15-49(35)41(51)25-8-10-30(11-9-25)45-40(50)31-18-26-4-3-5-27(26)19-34(31)48-23-42(24-48)13-16-52-17-14-42/h1-2,6-11,18-22H,3-5,12-17,23-24H2,(H,45,50)(H,46,47)
InChIKeyCPBRVBGGEJGNRD-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-[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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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-[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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide (CID 137384426) 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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide is O=C(Nc1ccc(C(=O)N2CCc3cc(-c4nc5ccccc5[nH]4)oc3-c3ncc(F)cc32)cc1)c1cc2c(cc1N1CC3(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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is CPBRVBGGEJGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FN6O4/c43-29-21-35-37(44-22-29)38-28(20-36(53-38)39-46-32-6-1-2-7-33(32)47-39)12-15-49(35)41(51)25-8-10-30(11-9-25)45-40(50)31-18-26-4-3-5-27(26)19-34(31)48-23-42(24-48)13-16-52-17-14-42/h1-2,6-11,18-22H,3-5,12-17,23-24H2,(H,45,50)(H,46,47).
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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-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-[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]-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 137384426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).