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

C36H34F2N6O3 — CID 170692523

IUPAC5-[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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc6c(c5)C(F)(F)C(=O)N6)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H34F2N6O3/c1-42-32-26(13-22(15-29(32)47-2)34(45)44-17-21-9-11-27(44)30(21)39)40-33(42)28-14-20-4-3-5-23(31(20)43(28)16-18-6-7-18)19-8-10-25-24(12-19)36(37,38)35(46)41-25/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,39H2,1-2H3,(H,41,46)/t21-,27-,30-/m1/s1
InChIKeyHSQLQIWLYXWPBQ-AQEANLGOSA-N
MW636.70 g/mol
LogP5.89
Rot. Bonds6

About 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

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 (PubChem CID 170692523) has the molecular formula C36H34F2N6O3 and a molecular weight of 636.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170692523
Molecular FormulaC36H34F2N6O3
Molecular Weight636.70 g/mol
Exact Mass636.27
IUPAC Name5-[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
SMILESCOc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc6c(c5)C(F)(F)C(=O)N6)c4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H34F2N6O3/c1-42-32-26(13-22(15-29(32)47-2)34(45)44-17-21-9-11-27(44)30(21)39)40-33(42)28-14-20-4-3-5-23(31(20)43(28)16-18-6-7-18)19-8-10-25-24(12-19)36(37,38)35(46)41-25/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,39H2,1-2H3,(H,41,46)/t21-,27-,30-/m1/s1
InChIKeyHSQLQIWLYXWPBQ-AQEANLGOSA-N
XLogP5.89
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
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
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
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
[(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
5-[2-[5-(7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl)-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-6-fluoro-1,3-dihydroindol-2-one
CID 167258194
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,5-difluoro-4-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257876
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(2-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493671
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,6-difluoro-4-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257545
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(4-fluoro-3-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493773
(7-amino-2-azabicyclo[2.2.1]heptan-2-yl)-[2-[1-(cyclopropylmethyl)-6-(2,4-dihydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 167257509
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H]3N)cc2nc(-c3cc4cccc(-c5ccc6c(c5)C(F)(F)C(=O)N6)c4n3CC3CC3)n(C)c12.
What is the InChIKey of 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?
The InChIKey is HSQLQIWLYXWPBQ-AQEANLGOSA-N. The full InChI is InChI=1S/C36H34F2N6O3/c1-42-32-26(13-22(15-29(32)47-2)34(45)44-17-21-9-11-27(44)30(21)39)40-33(42)28-14-20-4-3-5-23(31(20)43(28)16-18-6-7-18)19-8-10-25-24(12-19)36(37,38)35(46)41-25/h3-5,8,10,12-15,18,21,27,30H,6-7,9,11,16-17,39H2,1-2H3,(H,41,46)/t21-,27-,30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 636.70 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170692523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).