3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide

C42H49ClN2O5S — CID 166847446

IUPAC3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide
SMILESC=CC(O)C1CC[C@H]1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(S(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C42H49ClN2O5S/c1-5-7-31-22-34(43)13-20-38(31)33-27-44(26-32-12-19-39(32)41(46)6-2)40-23-37(18-21-42(40)50-28-33)51(47)45(24-29-8-14-35(48-3)15-9-29)25-30-10-16-36(49-4)17-11-30/h6,8-11,13-18,20-23,32-33,39,41,46H,2,5,7,12,19,24-28H2,1,3-4H3/t32-,33?,39?,41?,51?/m0/s1
InChIKeyUPKZKINKOMJDPK-KBJGFZGRSA-N
MW729.38 g/mol
LogP8.59
Rot. Bonds15

About 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide

3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide (PubChem CID 166847446) has the molecular formula C42H49ClN2O5S and a molecular weight of 729.38 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide.

Molecular Properties

Compound Name3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide
PubChem CID166847446
Molecular FormulaC42H49ClN2O5S
Molecular Weight729.38 g/mol
Exact Mass728.31
IUPAC Name3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide
SMILESC=CC(O)C1CC[C@H]1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(S(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C42H49ClN2O5S/c1-5-7-31-22-34(43)13-20-38(31)33-27-44(26-32-12-19-39(32)41(46)6-2)40-23-37(18-21-42(40)50-28-33)51(47)45(24-29-8-14-35(48-3)15-9-29)25-30-10-16-36(49-4)17-11-30/h6,8-11,13-18,20-23,32-33,39,41,46H,2,5,7,12,19,24-28H2,1,3-4H3/t32-,33?,39?,41?,51?/m0/s1
InChIKeyUPKZKINKOMJDPK-KBJGFZGRSA-N
XLogP8.59
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.38
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide?
The IUPAC name of 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide (CID 166847446) is 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide.
What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide?
The canonical SMILES for 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide is C=CC(O)C1CC[C@H]1CN1CC(c2ccc(Cl)cc2CCC)COc2ccc(S(=O)N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)cc21.
What is the InChIKey of 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide?
The InChIKey is UPKZKINKOMJDPK-KBJGFZGRSA-N. The full InChI is InChI=1S/C42H49ClN2O5S/c1-5-7-31-22-34(43)13-20-38(31)33-27-44(26-32-12-19-39(32)41(46)6-2)40-23-37(18-21-42(40)50-28-33)51(47)45(24-29-8-14-35(48-3)15-9-29)25-30-10-16-36(49-4)17-11-30/h6,8-11,13-18,20-23,32-33,39,41,46H,2,5,7,12,19,24-28H2,1,3-4H3/t32-,33?,39?,41?,51?/m0/s1.
What are the key properties of 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide?
3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide has a molecular weight of 729.38 g/mol, XLogP of 8.59, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-propylphenyl)-5-[[(1R)-2-(1-hydroxyprop-2-enyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-sulfinamide is sourced from PubChem (CID 166847446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).