4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide

C35H35FN6O3 — CID 167259717

IUPAC4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(-c5ccc(C(N)=O)cc5F)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H35FN6O3/c1-40-32-26(13-22(15-29(32)45-2)35(44)42-17-21-9-11-27(42)30(21)37)39-34(40)28-14-19-4-3-5-24(31(19)41(28)16-18-6-7-18)23-10-8-20(33(38)43)12-25(23)36/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,37H2,1-2H3,(H2,38,43)/t21-,27-,30?/m1/s1
InChIKeyATEBDLNKQNXLNQ-FQWCXPCBSA-N
MW606.70 g/mol
LogP5.08
Rot. Bonds7

About 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide

4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide (PubChem CID 167259717) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide
PubChem CID167259717
Molecular FormulaC35H35FN6O3
Molecular Weight606.70 g/mol
Exact Mass606.28
IUPAC Name4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(-c5ccc(C(N)=O)cc5F)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H35FN6O3/c1-40-32-26(13-22(15-29(32)45-2)35(44)42-17-21-9-11-27(42)30(21)37)39-34(40)28-14-19-4-3-5-24(31(19)41(28)16-18-6-7-18)23-10-8-20(33(38)43)12-25(23)36/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,37H2,1-2H3,(H2,38,43)/t21-,27-,30?/m1/s1
InChIKeyATEBDLNKQNXLNQ-FQWCXPCBSA-N
XLogP5.08
TPSA121.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide with MolForge

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Related Compounds

[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-(2-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 156756163
2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indole-7-carboxamide
CID 156756160
4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-2-chlorobenzamide
CID 170692484
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-[(4-aminocyclohexyl)methyl]-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 170692499
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-[(2,6-dimethyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167260247
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[7-(5-aminopentyl)-1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259193
5-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3,3-difluoro-1H-indol-2-one
CID 170692523
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-7-[(2-methyl-4-pyridinyl)amino]indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167259215
N-[3-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]cyclobutyl]acetamide
CID 156756141
1-[4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-2-hydroxyethanone
CID 167260270
methyl 4-[2-[5-[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidine-1-carboxylate
CID 170692512
2-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-6-fluorobenzoic acid
CID 166494070

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide?
The IUPAC name of 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide (CID 167259717) is 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C3N)cc2nc(-c3cc4cccc(-c5ccc(C(N)=O)cc5F)c4n3CC3CC3)n(C)c12.
What is the InChIKey of 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide?
The InChIKey is ATEBDLNKQNXLNQ-FQWCXPCBSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-40-32-26(13-22(15-29(32)45-2)35(44)42-17-21-9-11-27(42)30(21)37)39-34(40)28-14-19-4-3-5-24(31(19)41(28)16-18-6-7-18)23-10-8-20(33(38)43)12-25(23)36/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,37H2,1-2H3,(H2,38,43)/t21-,27-,30?/m1/s1.
What are the key properties of 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide?
4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide has a molecular weight of 606.70 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(1R,4R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-3-fluorobenzamide is sourced from PubChem (CID 167259717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).