(4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide

C33H39ClF2N2O5S — CID 158611980

About (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide

(4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide (PubChem CID 158611980) has the molecular formula C33H39ClF2N2O5S and a molecular weight of 649.20 g/mol. Its IUPAC name is (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide.

Molecular Properties

• Compound Name: (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide
• PubChem CID: 158611980
• Molecular Formula: C33H39ClF2N2O5S
• Molecular Weight: 649.20 g/mol
• Exact Mass: 648.22
• IUPAC Name: (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide
• SMILES: C=CCC[C@@H](C(F)F)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C33H39ClF2N2O5S/c1-3-5-8-30(31(35)36)44(41,42)37-32(40)22-10-14-29-27(17-22)38(18-23-9-12-25(23)28(39)4-2)19-33(20-43-29)15-6-7-21-16-24(34)11-13-26(21)33/h3-4,10-11,13-14,16-17,23,25,28,30-31,39H,1-2,5-9,12,15,18-20H2,(H,37,40)/t23-,25+,28-,30-,33-/m0/s1
• InChIKey: DTUCSUNSWKGRCI-MJNMODFMSA-N
• XLogP: 6.05
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.20
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
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-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide?

The IUPAC name of (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide (CID 158611980) is (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide.

What is the SMILES notation for (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide?

The canonical SMILES for (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide is C=CCC[C@@H](C(F)F)S(=O)(=O)NC(=O)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@@H](O)C=C)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide?

The InChIKey is DTUCSUNSWKGRCI-MJNMODFMSA-N. The full InChI is InChI=1S/C33H39ClF2N2O5S/c1-3-5-8-30(31(35)36)44(41,42)37-32(40)22-10-14-29-27(17-22)38(18-23-9-12-25(23)28(39)4-2)19-33(20-43-29)15-6-7-21-16-24(34)11-13-26(21)33/h3-4,10-11,13-14,16-17,23,25,28,30-31,39H,1-2,5-9,12,15,18-20H2,(H,37,40)/t23-,25+,28-,30-,33-/m0/s1.

What are the key properties of (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide?

(4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide has a molecular weight of 649.20 g/mol, XLogP of 6.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-N-[(2S)-1,1-difluorohex-5-en-2-yl]sulfonyl-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'-carboxamide is sourced from PubChem (CID 158611980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).