6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C35H36FN7O3 — CID 166493477

IUPAC6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc6c(c5)CCC(=O)N6)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H36FN7O3/c1-41-32-27(10-23(13-30(32)46-2)35(45)42-17-25(36)14-26(37)18-42)39-34(41)29-12-21-6-5-20(11-28(21)43(29)16-19-3-4-19)24-9-22-7-8-31(44)40-33(22)38-15-24/h5-6,9-13,15,19,25-26H,3-4,7-8,14,16-18,37H2,1-2H3,(H,38,40,44)/t25-,26-/m1/s1
InChIKeyXZUBXRJXXMTVOM-CLJLJLNGSA-N
MW621.72 g/mol
LogP5.07
Rot. Bonds6

About 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 166493477) has the molecular formula C35H36FN7O3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID166493477
Molecular FormulaC35H36FN7O3
Molecular Weight621.72 g/mol
Exact Mass621.29
IUPAC Name6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc6c(c5)CCC(=O)N6)cc4n3CC3CC3)n(C)c12
InChIInChI=1S/C35H36FN7O3/c1-41-32-27(10-23(13-30(32)46-2)35(45)42-17-25(36)14-26(37)18-42)39-34(41)29-12-21-6-5-20(11-28(21)43(29)16-19-3-4-19)24-9-22-7-8-31(44)40-33(22)38-15-24/h5-6,9-13,15,19,25-26H,3-4,7-8,14,16-18,37H2,1-2H3,(H,38,40,44)/t25-,26-/m1/s1
InChIKeyXZUBXRJXXMTVOM-CLJLJLNGSA-N
XLogP5.07
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 166493477) is 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5cnc6c(c5)CCC(=O)N6)cc4n3CC3CC3)n(C)c12.
What is the InChIKey of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is XZUBXRJXXMTVOM-CLJLJLNGSA-N. The full InChI is InChI=1S/C35H36FN7O3/c1-41-32-27(10-23(13-30(32)46-2)35(45)42-17-25(36)14-26(37)18-42)39-34(41)29-12-21-6-5-20(11-28(21)43(29)16-19-3-4-19)24-9-22-7-8-31(44)40-33(22)38-15-24/h5-6,9-13,15,19,25-26H,3-4,7-8,14,16-18,37H2,1-2H3,(H,38,40,44)/t25-,26-/m1/s1.
What are the key properties of 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 621.72 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 166493477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).