(4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine

C37H46ClN3O4S — CID 142442956

IUPAC(4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine
SMILESCC/C=C/C(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.c1ccncc1
InChIInChI=1S/C32H41ClN2O4S.C5H5N/c1-4-5-8-29(36)26-12-9-24(26)18-35-19-32(15-6-7-22-16-25(33)11-13-27(22)32)20-39-30-14-10-23(17-28(30)35)31(37)34-40(38)21(2)3;1-2-4-6-5-3-1/h5,8,10-11,13-14,16-17,21,24,26,29,36H,4,6-7,9,12,15,18-20H2,1-3H3,(H,34,37);1-5H/b8-5+;/t24?,26?,29?,32-,40?;/m0./s1
InChIKeyWHMUMWWOAUVCCX-ZUKNQTMNSA-N
MW664.31 g/mol
LogP7.05
Rot. Bonds8

About (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine

(4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine (PubChem CID 142442956) has the molecular formula C37H46ClN3O4S and a molecular weight of 664.31 g/mol. Its IUPAC name is (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine.

Molecular Properties

Compound Name(4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine
PubChem CID142442956
Molecular FormulaC37H46ClN3O4S
Molecular Weight664.31 g/mol
Exact Mass663.29
IUPAC Name(4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine
SMILESCC/C=C/C(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.c1ccncc1
InChIInChI=1S/C32H41ClN2O4S.C5H5N/c1-4-5-8-29(36)26-12-9-24(26)18-35-19-32(15-6-7-22-16-25(33)11-13-27(22)32)20-39-30-14-10-23(17-28(30)35)31(37)34-40(38)21(2)3;1-2-4-6-5-3-1/h5,8,10-11,13-14,16-17,21,24,26,29,36H,4,6-7,9,12,15,18-20H2,1-3H3,(H,34,37);1-5H/b8-5+;/t24?,26?,29?,32-,40?;/m0./s1
InChIKeyWHMUMWWOAUVCCX-ZUKNQTMNSA-N
XLogP7.05
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.31
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine?
The IUPAC name of (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine (CID 142442956) is (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine.
What is the SMILES notation for (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine?
The canonical SMILES for (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine is CC/C=C/C(O)C1CCC1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)NS(=O)C(C)C)cc21.c1ccncc1.
What is the InChIKey of (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine?
The InChIKey is WHMUMWWOAUVCCX-ZUKNQTMNSA-N. The full InChI is InChI=1S/C32H41ClN2O4S.C5H5N/c1-4-5-8-29(36)26-12-9-24(26)18-35-19-32(15-6-7-22-16-25(33)11-13-27(22)32)20-39-30-14-10-23(17-28(30)35)31(37)34-40(38)21(2)3;1-2-4-6-5-3-1/h5,8,10-11,13-14,16-17,21,24,26,29,36H,4,6-7,9,12,15,18-20H2,1-3H3,(H,34,37);1-5H/b8-5+;/t24?,26?,29?,32-,40?;/m0./s1.
What are the key properties of (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine?
(4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine has a molecular weight of 664.31 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-5'-[[2-[(E)-1-hydroxypent-2-enyl]cyclobutyl]methyl]-N-propan-2-ylsulfinylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxamide;pyridine is sourced from PubChem (CID 142442956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).