5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one

C36H35FN6O3 — CID 166493311

IUPAC5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CC(=O)N6)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H35FN6O3/c1-41-34-26(11-24(14-30(34)46-2)36(45)43-17-21-7-8-27(43)32(21)38)39-35(41)29-13-20-6-5-19(12-28(20)42(29)16-18-3-4-18)22-9-23-15-31(44)40-33(23)25(37)10-22/h5-6,9-14,18,21,27,32H,3-4,7-8,15-17,38H2,1-2H3,(H,40,44)/t21?,27?,32-/m1/s1
InChIKeyCFYWZJWWEJKQQD-KUVLNDGKSA-N
MW618.71 g/mol
LogP5.48
Rot. Bonds6

About 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one (PubChem CID 166493311) has the molecular formula C36H35FN6O3 and a molecular weight of 618.71 g/mol. Its IUPAC name is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one
PubChem CID166493311
Molecular FormulaC36H35FN6O3
Molecular Weight618.71 g/mol
Exact Mass618.28
IUPAC Name5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one
SMILESCOc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CC(=O)N6)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C36H35FN6O3/c1-41-34-26(11-24(14-30(34)46-2)36(45)43-17-21-7-8-27(43)32(21)38)39-35(41)29-13-20-6-5-19(12-28(20)42(29)16-18-3-4-18)22-9-23-15-31(44)40-33(23)25(37)10-22/h5-6,9-14,18,21,27,32H,3-4,7-8,15-17,38H2,1-2H3,(H,40,44)/t21?,27?,32-/m1/s1
InChIKeyCFYWZJWWEJKQQD-KUVLNDGKSA-N
XLogP5.48
TPSA107.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.71
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one (CID 166493311) is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(F)c6c(c5)CC(=O)N6)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one?
The InChIKey is CFYWZJWWEJKQQD-KUVLNDGKSA-N. The full InChI is InChI=1S/C36H35FN6O3/c1-41-34-26(11-24(14-30(34)46-2)36(45)43-17-21-7-8-27(43)32(21)38)39-35(41)29-13-20-6-5-19(12-28(20)42(29)16-18-3-4-18)22-9-23-15-31(44)40-33(23)25(37)10-22/h5-6,9-14,18,21,27,32H,3-4,7-8,15-17,38H2,1-2H3,(H,40,44)/t21?,27?,32-/m1/s1.
What are the key properties of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one?
5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one has a molecular weight of 618.71 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-7-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 166493311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).