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

C35H35N7O4 — CID 167257247

About 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

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 (PubChem CID 167257247) has the molecular formula C35H35N7O4 and a molecular weight of 617.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167257247
• Molecular Formula: C35H35N7O4
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.28
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)NC(=O)CO6)nc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C35H35N7O4/c1-40-32-25(12-22(14-29(32)45-2)35(44)42-16-21-6-9-26(42)31(21)36)39-34(40)27-13-20-5-8-23(38-33(20)41(27)15-18-3-4-18)19-7-10-28-24(11-19)37-30(43)17-46-28/h5,7-8,10-14,18,21,26,31H,3-4,6,9,15-17,36H2,1-2H3,(H,37,43)
• InChIKey: IEMPDLLGJJGGEY-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)N2CC3CCC2C3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)NC(=O)CO6)nc4n3CC3CC3)n(C)c12.

What is the InChIKey of 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?

The InChIKey is IEMPDLLGJJGGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O4/c1-40-32-25(12-22(14-29(32)45-2)35(44)42-16-21-6-9-26(42)31(21)36)39-34(40)27-13-20-5-8-23(38-33(20)41(27)15-18-3-4-18)19-7-10-28-24(11-19)37-30(43)17-46-28/h5,7-8,10-14,18,21,26,31H,3-4,6,9,15-17,36H2,1-2H3,(H,37,43).

What are the key properties of 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?

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 has a molecular weight of 617.71 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167257247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).