7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide

C29H31ClFN11O2 — CID 155579805

About 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide

7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide (PubChem CID 155579805) has the molecular formula C29H31ClFN11O2 and a molecular weight of 620.09 g/mol. Its IUPAC name is 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide
• PubChem CID: 155579805
• Molecular Formula: C29H31ClFN11O2
• Molecular Weight: 620.09 g/mol
• Exact Mass: 619.23
• IUPAC Name: 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide
• SMILES: Cc1noc2cc(F)c(N3CCCN(CCN4c5nc(N)n6nc(-c7ccccn7)nc6c5C(C)(Cl)C4C(N)=O)CC3)cc12
• InChI: InChI=1S/C29H31ClFN11O2/c1-16-17-14-20(18(31)15-21(17)44-38-16)40-9-5-8-39(10-12-40)11-13-41-23(24(32)43)29(2,30)22-26(41)36-28(33)42-27(22)35-25(37-42)19-6-3-4-7-34-19/h3-4,6-7,14-15,23H,5,8-13H2,1-2H3,(H2,32,43)(H2,33,36)
• InChIKey: ANCSHPFKOCIJJZ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 160.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.09
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide?

The IUPAC name of 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide (CID 155579805) is 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide.

What is the SMILES notation for 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide?

The canonical SMILES for 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide is Cc1noc2cc(F)c(N3CCCN(CCN4c5nc(N)n6nc(-c7ccccn7)nc6c5C(C)(Cl)C4C(N)=O)CC3)cc12.

What is the InChIKey of 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide?

The InChIKey is ANCSHPFKOCIJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN11O2/c1-16-17-14-20(18(31)15-21(17)44-38-16)40-9-5-8-39(10-12-40)11-13-41-23(24(32)43)29(2,30)22-26(41)36-28(33)42-27(22)35-25(37-42)19-6-3-4-7-34-19/h3-4,6-7,14-15,23H,5,8-13H2,1-2H3,(H2,32,43)(H2,33,36).

What are the key properties of 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide?

7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide has a molecular weight of 620.09 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-12-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-11-carboxamide is sourced from PubChem (CID 155579805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).