(4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C33H42ClN3O4S — CID 174207122

About (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 174207122) has the molecular formula C33H42ClN3O4S and a molecular weight of 612.24 g/mol. Its IUPAC name is (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 174207122
• Molecular Formula: C33H42ClN3O4S
• Molecular Weight: 612.24 g/mol
• Exact Mass: 611.26
• IUPAC Name: (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=CCC(C)C(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CCN1CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C33H42ClN3O4S/c1-5-8-23(3)24(4)42(39,40)35-32(38)26-10-13-31-30(19-26)37(20-28-14-17-36(28)16-6-2)21-33(22-41-31)15-7-9-25-18-27(34)11-12-29(25)33/h5-6,10-13,18-19,23-24,28H,1-2,7-9,14-17,20-22H2,3-4H3,(H,35,38)/t23?,24?,28-,33-/m0/s1
• InChIKey: KCEVRVWRRXJNDQ-NGPMPJLTSA-N
• XLogP: 5.73
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.24
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 174207122) is (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]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-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=CCC(C)C(C)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CCN1CC=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is KCEVRVWRRXJNDQ-NGPMPJLTSA-N. The full InChI is InChI=1S/C33H42ClN3O4S/c1-5-8-23(3)24(4)42(39,40)35-32(38)26-10-13-31-30(19-26)37(20-28-14-17-36(28)16-6-2)21-33(22-41-31)15-7-9-25-18-27(34)11-12-29(25)33/h5-6,10-13,18-19,23-24,28H,1-2,7-9,14-17,20-22H2,3-4H3,(H,35,38)/t23?,24?,28-,33-/m0/s1.

What are the key properties of (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 612.24 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-N-(3-methylhex-5-en-2-ylsulfonyl)-5'-[[(2S)-1-prop-2-enylazetidin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 174207122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).