(4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C38H54ClN3O5S — CID 142532800

About (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 142532800) has the molecular formula C38H54ClN3O5S and a molecular weight of 700.39 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 142532800
• Molecular Formula: C38H54ClN3O5S
• Molecular Weight: 700.39 g/mol
• Exact Mass: 699.35
• IUPAC Name: (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: CCCC(C)C(C)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1CC1OCC(N(C)C)CO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C38H54ClN3O5S/c1-6-8-25(2)26(3)48(44)40-37(43)29-12-15-35-34(18-29)42(20-30-11-10-27(30)19-36-45-21-32(22-46-36)41(4)5)23-38(24-47-35)16-7-9-28-17-31(39)13-14-33(28)38/h12-15,17-18,25-27,30,32,36H,6-11,16,19-24H2,1-5H3,(H,40,43)/t25?,26?,27?,30?,32?,36?,38-,48?/m0/s1
• InChIKey: BSASYBPAJKNFNL-CVZVROMASA-N
• XLogP: 6.75
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.39
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The IUPAC name of (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 142532800) is (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The canonical SMILES for (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is CCCC(C)C(C)S(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1CC1OCC(N(C)C)CO1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is BSASYBPAJKNFNL-CVZVROMASA-N. The full InChI is InChI=1S/C38H54ClN3O5S/c1-6-8-25(2)26(3)48(44)40-37(43)29-12-15-35-34(18-29)42(20-30-11-10-27(30)19-36-45-21-32(22-46-36)41(4)5)23-38(24-47-35)16-7-9-28-17-31(39)13-14-33(28)38/h12-15,17-18,25-27,30,32,36H,6-11,16,19-24H2,1-5H3,(H,40,43)/t25?,26?,27?,30?,32?,36?,38-,48?/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 700.39 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[2-[[5-(dimethylamino)-1,3-dioxan-2-yl]methyl]cyclobutyl]methyl]-N-(3-methylhexan-2-ylsulfinyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 142532800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).