6-[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-quinoxalin-2-one

C34H33FN8O3 — CID 166493296

IUPAC6-[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-quinoxalin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)cnc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H33FN8O3/c1-41-31-27(10-21(12-29(31)46-2)34(45)42-16-22(35)13-23(36)17-42)40-33(41)28-11-20-6-7-24(39-32(20)43(28)15-18-3-4-18)19-5-8-25-26(9-19)37-14-30(44)38-25/h5-12,14,18,22-23H,3-4,13,15-17,36H2,1-2H3,(H,38,44)/t22-,23-/m1/s1
InChIKeyMNVHKWIVKBVBTC-DHIUTWEWSA-N
MW620.69 g/mol
LogP4.42
Rot. Bonds6

About 6-[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-quinoxalin-2-one

6-[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-quinoxalin-2-one (PubChem CID 166493296) has the molecular formula C34H33FN8O3 and a molecular weight of 620.69 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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[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-quinoxalin-2-one
PubChem CID166493296
Molecular FormulaC34H33FN8O3
Molecular Weight620.69 g/mol
Exact Mass620.27
IUPAC Name6-[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-quinoxalin-2-one
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)cnc6c5)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C34H33FN8O3/c1-41-31-27(10-21(12-29(31)46-2)34(45)42-16-22(35)13-23(36)17-42)40-33(41)28-11-20-6-7-24(39-32(20)43(28)15-18-3-4-18)19-5-8-25-26(9-19)37-14-30(44)38-25/h5-12,14,18,22-23H,3-4,13,15-17,36H2,1-2H3,(H,38,44)/t22-,23-/m1/s1
InChIKeyMNVHKWIVKBVBTC-DHIUTWEWSA-N
XLogP4.42
TPSA136.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.69
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[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-quinoxalin-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-2-one (CID 166493296) is 6-[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-quinoxalin-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-2-one is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cc2nc(-c3cc4ccc(-c5ccc6[nH]c(=O)cnc6c5)nc4n3CC3CC3)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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-2-one?
The InChIKey is MNVHKWIVKBVBTC-DHIUTWEWSA-N. The full InChI is InChI=1S/C34H33FN8O3/c1-41-31-27(10-21(12-29(31)46-2)34(45)42-16-22(35)13-23(36)17-42)40-33(41)28-11-20-6-7-24(39-32(20)43(28)15-18-3-4-18)19-5-8-25-26(9-19)37-14-30(44)38-25/h5-12,14,18,22-23H,3-4,13,15-17,36H2,1-2H3,(H,38,44)/t22-,23-/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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-2-one?
6-[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-quinoxalin-2-one has a molecular weight of 620.69 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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)pyrrolo[2,3-b]pyridin-6-yl]-1H-quinoxalin-2-one is sourced from PubChem (CID 166493296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).