7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one

C34H34FN7O4 — CID 166494543

IUPAC7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6c(c5)OCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H34FN7O4/c1-40-31-26(9-21(12-29(31)45-2)34(44)41-15-22(35)13-23(36)16-41)39-33(40)27-10-20-6-7-24(38-32(20)42(27)14-18-3-4-18)19-5-8-25-28(11-19)46-17-30(43)37-25/h5-12,18,22-23H,3-4,13-17,36H2,1-2H3,(H,37,43)/t22-,23-/m1/s1
InChIKeyQCCOECDITMURMT-DHIUTWEWSA-N
MW623.69 g/mol
LogP4.52
Rot. Bonds6

About 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one

7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 166494543) has the molecular formula C34H34FN7O4 and a molecular weight of 623.69 g/mol. Its IUPAC name is 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one
PubChem CID166494543
Molecular FormulaC34H34FN7O4
Molecular Weight623.69 g/mol
Exact Mass623.27
IUPAC Name7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6c(c5)OCC(=O)N6)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H34FN7O4/c1-40-31-26(9-21(12-29(31)45-2)34(44)41-15-22(35)13-23(36)16-41)39-33(40)27-10-20-6-7-24(38-32(20)42(27)14-18-3-4-18)19-5-8-25-28(11-19)46-17-30(43)37-25/h5-12,18,22-23H,3-4,13-17,36H2,1-2H3,(H,37,43)/t22-,23-/m1/s1
InChIKeyQCCOECDITMURMT-DHIUTWEWSA-N
XLogP4.52
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.69
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinolin-2-one
CID 166493406
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-hydroxy-3-methoxyphenyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493632
4-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]azetidin-2-one
CID 166494231
3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 166493624
4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-1-methylpyridin-2-one
CID 166494401
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[4-(hydroxymethyl)-3-methoxyphenyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166493673
3-[4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-1,2,4-oxadiazolidin-5-one
CID 166611703
methyl 5-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-hydroxybenzoate
CID 166494282
4-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2-chlorobenzamide
CID 166494489
6-[2-[5-(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]-4H-1,4-benzoxazin-3-one
CID 167257247
(5R)-3-[4-[2-[5-[(5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 167258077
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-[5-fluoro-6-(hydroxymethyl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 166494208

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one (CID 166494543) is 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6c(c5)OCC(=O)N6)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QCCOECDITMURMT-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H34FN7O4/c1-40-31-26(9-21(12-29(31)45-2)34(44)41-15-22(35)13-23(36)16-41)39-33(40)27-10-20-6-7-24(38-32(20)42(27)14-18-3-4-18)19-5-8-25-28(11-19)46-17-30(43)37-25/h5-12,18,22-23H,3-4,13-17,36H2,1-2H3,(H,37,43)/t22-,23-/m1/s1.
What are the key properties of 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one?
7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 623.69 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 166494543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).