(4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

C40H57ClN4O3S — CID 142443104

About (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide

(4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (PubChem CID 142443104) has the molecular formula C40H57ClN4O3S and a molecular weight of 709.44 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]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-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• PubChem CID: 142443104
• Molecular Formula: C40H57ClN4O3S
• Molecular Weight: 709.44 g/mol
• Exact Mass: 708.38
• IUPAC Name: (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide
• SMILES: C=S(NC(=O)c1ccc2c(c1)N(CC1CCC1C(/C=C/CC)N1CCN(CCOC)CC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)C(C)C
• InChI: InChI=1S/C40H57ClN4O3S/c1-6-7-10-36(44-20-18-43(19-21-44)22-23-47-4)34-14-11-32(34)26-45-27-40(17-8-9-30-24-33(41)13-15-35(30)40)28-48-38-16-12-31(25-37(38)45)39(46)42-49(5)29(2)3/h7,10,12-13,15-16,24-25,29,32,34,36H,5-6,8-9,11,14,17-23,26-28H2,1-4H3,(H,42,46)/b10-7+/t32?,34?,36?,40-,49?/m0/s1
• InChIKey: UGCCVMCFRGPXQY-OVTLZTBKSA-N
• XLogP: 7.19
• TPSA: 57.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.44
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]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-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide (CID 142443104) is (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]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-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]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-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is C=S(NC(=O)c1ccc2c(c1)N(CC1CCC1C(/C=C/CC)N1CCN(CCOC)CC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2)C(C)C.

What is the InChIKey of (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

The InChIKey is UGCCVMCFRGPXQY-OVTLZTBKSA-N. The full InChI is InChI=1S/C40H57ClN4O3S/c1-6-7-10-36(44-20-18-43(19-21-44)22-23-47-4)34-14-11-32(34)26-45-27-40(17-8-9-30-24-33(41)13-15-35(30)40)28-48-38-16-12-31(25-37(38)45)39(46)42-49(5)29(2)3/h7,10,12-13,15-16,24-25,29,32,34,36H,5-6,8-9,11,14,17-23,26-28H2,1-4H3,(H,42,46)/b10-7+/t32?,34?,36?,40-,49?/m0/s1.

What are the key properties of (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide?

(4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide has a molecular weight of 709.44 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-7-chloro-5'-[[2-[(E)-1-[4-(2-methoxyethyl)piperazin-1-yl]pent-2-enyl]cyclobutyl]methyl]-N-[methylidene(propan-2-yl)-λ4-sulfanyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide is sourced from PubChem (CID 142443104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).