methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate

C29H30FN5O3S — CID 135138268

About methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate

methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate (PubChem CID 135138268) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate
• PubChem CID: 135138268
• Molecular Formula: C29H30FN5O3S
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.21
• IUPAC Name: methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate
• SMILES: COC(=O)c1ccn(-c2cccc(CN3Cc4cc(F)ccc4OC(C)(S)C3)c2)c1[C@@H]1CC1c1cn(C)nn1
• InChI: InChI=1S/C29H30FN5O3S/c1-29(39)17-34(15-19-12-20(30)7-8-26(19)38-29)14-18-5-4-6-21(11-18)35-10-9-22(28(36)37-3)27(35)24-13-23(24)25-16-33(2)32-31-25/h4-12,16,23-24,39H,13-15,17H2,1-3H3/t23?,24-,29?/m1/s1
• InChIKey: NFTYTWRECJBWJE-DJUMBFHZSA-N
• XLogP: 4.84
• TPSA: 74.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate?

The IUPAC name of methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate (CID 135138268) is methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate.

What is the SMILES notation for methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate?

The canonical SMILES for methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate is COC(=O)c1ccn(-c2cccc(CN3Cc4cc(F)ccc4OC(C)(S)C3)c2)c1[C@@H]1CC1c1cn(C)nn1.

What is the InChIKey of methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate?

The InChIKey is NFTYTWRECJBWJE-DJUMBFHZSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c1-29(39)17-34(15-19-12-20(30)7-8-26(19)38-29)14-18-5-4-6-21(11-18)35-10-9-22(28(36)37-3)27(35)24-13-23(24)25-16-33(2)32-31-25/h4-12,16,23-24,39H,13-15,17H2,1-3H3/t23?,24-,29?/m1/s1.

What are the key properties of methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate?

methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[(7-fluoro-2-methyl-2-sulfanyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]-2-[(1R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrrole-3-carboxylate is sourced from PubChem (CID 135138268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).