(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide

C34H45ClN2O6S — CID 157451724

About (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide (PubChem CID 157451724) has the molecular formula C34H45ClN2O6S and a molecular weight of 645.26 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide
• PubChem CID: 157451724
• Molecular Formula: C34H45ClN2O6S
• Molecular Weight: 645.26 g/mol
• Exact Mass: 644.27
• IUPAC Name: (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide
• SMILES: C=CCC[C@@H](CC)S(N)(=O)=O.C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C27H30ClNO4.C7H15NO2S/c1-2-24(30)21-8-5-19(21)14-29-15-27(11-3-4-17-12-20(28)7-9-22(17)27)16-33-25-10-6-18(26(31)32)13-23(25)29;1-3-5-6-7(4-2)11(8,9)10/h2,6-7,9-10,12-13,19,21,24,30H,1,3-5,8,11,14-16H2,(H,31,32);3,7H,1,4-6H2,2H3,(H2,8,9,10)/t19-,21+,24-,27-;7-/m01/s1
• InChIKey: BSWNNLCYIVKABU-WUAFSQISSA-N
• XLogP: 6.10
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.26
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
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-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide?

The IUPAC name of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide (CID 157451724) is (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide?

The canonical SMILES for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide is C=CCC[C@@H](CC)S(N)(=O)=O.C=C[C@H](O)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21.

What is the InChIKey of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide?

The InChIKey is BSWNNLCYIVKABU-WUAFSQISSA-N. The full InChI is InChI=1S/C27H30ClNO4.C7H15NO2S/c1-2-24(30)21-8-5-19(21)14-29-15-27(11-3-4-17-12-20(28)7-9-22(17)27)16-33-25-10-6-18(26(31)32)13-23(25)29;1-3-5-6-7(4-2)11(8,9)10/h2,6-7,9-10,12-13,19,21,24,30H,1,3-5,8,11,14-16H2,(H,31,32);3,7H,1,4-6H2,2H3,(H2,8,9,10)/t19-,21+,24-,27-;7-/m01/s1.

What are the key properties of (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide?

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide has a molecular weight of 645.26 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid;(3R)-hept-6-ene-3-sulfonamide is sourced from PubChem (CID 157451724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).