1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone

C29H34ClNO3 — CID 170225939

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

1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone (PubChem CID 170225939) has the molecular formula C29H34ClNO3 and a molecular weight of 480.05 g/mol. Its IUPAC name is 1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone
• PubChem CID: 170225939
• Molecular Formula: C29H34ClNO3
• Molecular Weight: 480.05 g/mol
• Exact Mass: 479.22
• IUPAC Name: 1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone
• SMILES: C=C[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(C)=O)cc21
• InChI: InChI=1S/C29H34ClNO3/c1-4-27(33-3)24-10-7-22(24)16-31-17-29(13-5-6-21-14-23(30)9-11-25(21)29)18-34-28-12-8-20(19(2)32)15-26(28)31/h4,8-9,11-12,14-15,22,24,27H,1,5-7,10,13,16-18H2,2-3H3/t22-,24+,27-,29-/m0/s1
• InChIKey: VDUNPCXELFCMJE-NBQSPALSSA-N
• XLogP: 6.24
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.05
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone (CID 170225939) is 1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone.

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

The canonical SMILES for 1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone is C=C[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(C)=O)cc21.

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

The InChIKey is VDUNPCXELFCMJE-NBQSPALSSA-N. The full InChI is InChI=1S/C29H34ClNO3/c1-4-27(33-3)24-10-7-22(24)16-31-17-29(13-5-6-21-14-23(30)9-11-25(21)29)18-34-28-12-8-20(19(2)32)15-26(28)31/h4,8-9,11-12,14-15,22,24,27H,1,5-7,10,13,16-18H2,2-3H3/t22-,24+,27-,29-/m0/s1.

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

1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone has a molecular weight of 480.05 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone is sourced from PubChem (CID 170225939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).