(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C33H38ClF3N2O5S — CID 166665261

About (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 166665261) has the molecular formula C33H38ClF3N2O5S and a molecular weight of 667.19 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 166665261
• Molecular Formula: C33H38ClF3N2O5S
• Molecular Weight: 667.19 g/mol
• Exact Mass: 666.21
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCC(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C(CC=C)C(F)(F)F)cc21
• InChI: InChI=1S/C33H38ClF3N2O5S/c1-3-6-28(40)25-12-9-23(25)18-39-19-32(15-5-8-21-16-24(34)11-13-26(21)32)20-44-29-14-10-22(17-27(29)39)31(41)38-45(42,43)30(7-4-2)33(35,36)37/h3-4,10-11,13-14,16-17,23,25,28,30,40H,1-2,5-9,12,15,18-20H2,(H,38,41)/t23-,25+,28?,30?,32-/m0/s1
• InChIKey: OHIOTSFOIZQKOM-XGBZJLLLSA-N
• XLogP: 6.34
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.19
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 166665261) is (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCC(O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)(=O)C(CC=C)C(F)(F)F)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is OHIOTSFOIZQKOM-XGBZJLLLSA-N. The full InChI is InChI=1S/C33H38ClF3N2O5S/c1-3-6-28(40)25-12-9-23(25)18-39-19-32(15-5-8-21-16-24(34)11-13-26(21)32)20-44-29-14-10-22(17-27(29)39)31(41)38-45(42,43)30(7-4-2)33(35,36)37/h3-4,10-11,13-14,16-17,23,25,28,30,40H,1-2,5-9,12,15,18-20H2,(H,38,41)/t23-,25+,28?,30?,32-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 667.19 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-N-(1,1,1-trifluoropent-4-en-2-ylsulfonyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 166665261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).