N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide

C30H27ClF2N8O5S — CID 176946587

About N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide

N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide (PubChem CID 176946587) has the molecular formula C30H27ClF2N8O5S and a molecular weight of 685.11 g/mol. Its IUPAC name is N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide
• PubChem CID: 176946587
• Molecular Formula: C30H27ClF2N8O5S
• Molecular Weight: 685.11 g/mol
• Exact Mass: 684.15
• IUPAC Name: N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide
• SMILES: CC(C)(C)C1C(NC(=O)n2cc(O)nn2)CCN1C(=O)N1CCOc2c(cc(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c2Cl)C1=O
• InChI: InChI=1S/C30H27ClF2N8O5S/c1-30(2,3)25-18(36-28(44)41-12-19(42)37-38-41)6-7-39(25)29(45)40-8-9-46-23-14(27(40)43)10-17(33)21(22(23)31)13-4-5-16(32)24-20(13)15(11-34)26(35)47-24/h4-5,10,12,18,25,42H,6-9,35H2,1-3H3,(H,36,44)
• InChIKey: PHPPCYCLTYVFSC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 179.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.11
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide?

The IUPAC name of N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide (CID 176946587) is N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide.

What is the SMILES notation for N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide?

The canonical SMILES for N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide is CC(C)(C)C1C(NC(=O)n2cc(O)nn2)CCN1C(=O)N1CCOc2c(cc(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c2Cl)C1=O.

What is the InChIKey of N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide?

The InChIKey is PHPPCYCLTYVFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N8O5S/c1-30(2,3)25-18(36-28(44)41-12-19(42)37-38-41)6-7-39(25)29(45)40-8-9-46-23-14(27(40)43)10-17(33)21(22(23)31)13-4-5-16(32)24-20(13)15(11-34)26(35)47-24/h4-5,10,12,18,25,42H,6-9,35H2,1-3H3,(H,36,44).

What are the key properties of N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide?

N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide has a molecular weight of 685.11 g/mol, XLogP of 4.95, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[8-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-9-chloro-7-fluoro-5-oxo-2,3-dihydro-1,4-benzoxazepine-4-carbonyl]-2-tert-butylpyrrolidin-3-yl]-4-hydroxytriazole-1-carboxamide is sourced from PubChem (CID 176946587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).