methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C29H34ClNO4 — CID 166665707

About methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166665707) has the molecular formula C29H34ClNO4 and a molecular weight of 496.05 g/mol. Its IUPAC name is methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166665707
• Molecular Formula: C29H34ClNO4
• Molecular Weight: 496.05 g/mol
• Exact Mass: 495.22
• IUPAC Name: methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: C=CCC(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C29H34ClNO4/c1-3-5-26(32)23-10-7-21(23)16-31-17-29(13-4-6-19-14-22(30)9-11-24(19)29)18-35-27-12-8-20(15-25(27)31)28(33)34-2/h3,8-9,11-12,14-15,21,23,26,32H,1,4-7,10,13,16-18H2,2H3/t21?,23?,26?,29-/m0/s1
• InChIKey: WAMCBYGUQOALTD-GAOBXXIUSA-N
• XLogP: 5.56
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.05
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166665707) is methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

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

The canonical SMILES for methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is C=CCC(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC)cc21.

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

The InChIKey is WAMCBYGUQOALTD-GAOBXXIUSA-N. The full InChI is InChI=1S/C29H34ClNO4/c1-3-5-26(32)23-10-7-21(23)16-31-17-29(13-4-6-19-14-22(30)9-11-24(19)29)18-35-27-12-8-20(15-25(27)31)28(33)34-2/h3,8-9,11-12,14-15,21,23,26,32H,1,4-7,10,13,16-18H2,2H3/t21?,23?,26?,29-/m0/s1.

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

methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 496.05 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166665707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).