tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate

C28H31FN4O4S — CID 156518807

About tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate

tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate (PubChem CID 156518807) has the molecular formula C28H31FN4O4S and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate
• PubChem CID: 156518807
• Molecular Formula: C28H31FN4O4S
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.21
• IUPAC Name: tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate
• SMILES: Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N3)sc2c(F)cccc12
• InChI: InChI=1S/C28H31FN4O4S/c1-16-19-7-6-8-20(29)24(19)38-22(16)15-33(5)23(34)12-9-17-13-18-10-11-21(26(35)32-25(18)30-14-17)31-27(36)37-28(2,3)4/h6-9,12-14,21H,10-11,15H2,1-5H3,(H,31,36)(H,30,32,35)/b12-9+/t21-/m0/s1
• InChIKey: JPLTWXBRQYGZQC-ZRFOIIEFSA-N
• XLogP: 5.19
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate (CID 156518807) is tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N3)sc2c(F)cccc12.

What is the InChIKey of tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?

The InChIKey is JPLTWXBRQYGZQC-ZRFOIIEFSA-N. The full InChI is InChI=1S/C28H31FN4O4S/c1-16-19-7-6-8-20(29)24(19)38-22(16)15-33(5)23(34)12-9-17-13-18-10-11-21(26(35)32-25(18)30-14-17)31-27(36)37-28(2,3)4/h6-9,12-14,21H,10-11,15H2,1-5H3,(H,31,36)(H,30,32,35)/b12-9+/t21-/m0/s1.

What are the key properties of tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate?

tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S)-3-[(E)-3-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl-methylamino]-3-oxoprop-1-enyl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-7-yl]carbamate is sourced from PubChem (CID 156518807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).