3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

C27H26FN5O4 — CID 122197062

About 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (PubChem CID 122197062) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
• PubChem CID: 122197062
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide
• SMILES: Cc1cc(C(C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2CNC(=O)C2CC2)no1
• InChI: InChI=1S/C27H26FN5O4/c1-13-7-22(32-37-13)27(2,36)6-5-15-10-19-18(11-20(15)28)16-8-17(9-16)33-21(12-30-26(35)14-3-4-14)23(24(29)34)31-25(19)33/h7,10-11,14,16-17,36H,3-4,8-9,12H2,1-2H3,(H2,29,34)(H,30,35)
• InChIKey: WZLDGTJHZVPFLA-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 136.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

The IUPAC name of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide (CID 122197062) is 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide.

What is the SMILES notation for 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

The canonical SMILES for 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is Cc1cc(C(C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2CNC(=O)C2CC2)no1.

What is the InChIKey of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

The InChIKey is WZLDGTJHZVPFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-13-7-22(32-37-13)27(2,36)6-5-15-10-19-18(11-20(15)28)16-8-17(9-16)33-21(12-30-26(35)14-3-4-14)23(24(29)34)31-25(19)33/h7,10-11,14,16-17,36H,3-4,8-9,12H2,1-2H3,(H2,29,34)(H,30,35).

What are the key properties of 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide?

3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(cyclopropanecarbonylamino)methyl]-9-fluoro-10-[3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 122197062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).