(4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

C42H47ClN2O6S — CID 146595697

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (PubChem CID 146595697) has the molecular formula C42H47ClN2O6S and a molecular weight of 743.37 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• PubChem CID: 146595697
• Molecular Formula: C42H47ClN2O6S
• Molecular Weight: 743.37 g/mol
• Exact Mass: 742.28
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
• SMILES: C=C[C@@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc21
• InChI: InChI=1S/C42H47ClN2O6S/c1-4-40(46)37-18-11-32(37)26-44-27-42(21-5-6-31-22-33(43)12-19-38(31)42)28-51-41-20-17-36(23-39(41)44)52(47,48)45(24-29-7-13-34(49-2)14-8-29)25-30-9-15-35(50-3)16-10-30/h4,7-10,12-17,19-20,22-23,32,37,40,46H,1,5-6,11,18,21,24-28H2,2-3H3/t32-,37+,40+,42-/m0/s1
• InChIKey: PHMVVDKPGDRQGL-PUPWMFNZSA-N
• XLogP: 7.79
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.37
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide (CID 146595697) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is C=C[C@@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(S(=O)(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

The InChIKey is PHMVVDKPGDRQGL-PUPWMFNZSA-N. The full InChI is InChI=1S/C42H47ClN2O6S/c1-4-40(46)37-18-11-32(37)26-44-27-42(21-5-6-31-22-33(43)12-19-38(31)42)28-51-41-20-17-36(23-39(41)44)52(47,48)45(24-29-7-13-34(49-2)14-8-29)25-30-9-15-35(50-3)16-10-30/h4,7-10,12-17,19-20,22-23,32,37,40,46H,1,5-6,11,18,21,24-28H2,2-3H3/t32-,37+,40+,42-/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide has a molecular weight of 743.37 g/mol, XLogP of 7.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide is sourced from PubChem (CID 146595697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).