(4S)-7'-bromo-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]

C27H31BrClNO2 — CID 163368940

About (4S)-7'-bromo-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]

(4S)-7'-bromo-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] (PubChem CID 163368940) has the molecular formula C27H31BrClNO2 and a molecular weight of 516.91 g/mol. Its IUPAC name is (4S)-7'-bromo-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].

Molecular Properties

• Compound Name: (4S)-7'-bromo-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]
• PubChem CID: 163368940
• Molecular Formula: C27H31BrClNO2
• Molecular Weight: 516.91 g/mol
• Exact Mass: 515.12
• IUPAC Name: (4S)-7'-bromo-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]
• SMILES: C=C[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(Br)cc21
• InChI: InChI=1S/C27H31BrClNO2/c1-3-25(31-2)22-9-6-19(22)15-30-16-27(17-32-26-11-7-20(28)14-24(26)30)12-4-5-18-13-21(29)8-10-23(18)27/h3,7-8,10-11,13-14,19,22,25H,1,4-6,9,12,15-17H2,2H3/t19-,22+,25-,27-/m0/s1
• InChIKey: NSEVEYFKJQIDJC-RRNWOQQDSA-N
• XLogP: 6.80
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7'-bromo-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]?

The IUPAC name of (4S)-7'-bromo-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] (CID 163368940) is (4S)-7'-bromo-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].

What is the SMILES notation for (4S)-7'-bromo-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]?

The canonical SMILES for (4S)-7'-bromo-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] is C=C[C@H](OC)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(Br)cc21.

What is the InChIKey of (4S)-7'-bromo-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]?

The InChIKey is NSEVEYFKJQIDJC-RRNWOQQDSA-N. The full InChI is InChI=1S/C27H31BrClNO2/c1-3-25(31-2)22-9-6-19(22)15-30-16-27(17-32-26-11-7-20(28)14-24(26)30)12-4-5-18-13-21(29)8-10-23(18)27/h3,7-8,10-11,13-14,19,22,25H,1,4-6,9,12,15-17H2,2H3/t19-,22+,25-,27-/m0/s1.

What are the key properties of (4S)-7'-bromo-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]?

(4S)-7'-bromo-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] has a molecular weight of 516.91 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7'-bromo-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] is sourced from PubChem (CID 163368940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).