(3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

C36H36ClN3O2 — CID 58181040

IUPAC(3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)CC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](Cc2ccccn2)N1
InChIInChI=1S/C36H36ClN3O2/c37-30-17-14-27(15-18-30)16-20-33(41)21-19-31-22-24-40(36(42)35(39-31)25-32-13-7-8-23-38-32)26-34(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-18,20,23,31,34-35,39H,19,21-22,24-26H2/b20-16+/t31-,35+/m1/s1
InChIKeyNOYNQJNFEDMAEL-HCPMBAJMSA-N
MW578.16 g/mol
LogP6.73
Rot. Bonds11

About (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one

(3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 58181040) has the molecular formula C36H36ClN3O2 and a molecular weight of 578.16 g/mol. Its IUPAC name is (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID58181040
Molecular FormulaC36H36ClN3O2
Molecular Weight578.16 g/mol
Exact Mass577.25
IUPAC Name(3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)CC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](Cc2ccccn2)N1
InChIInChI=1S/C36H36ClN3O2/c37-30-17-14-27(15-18-30)16-20-33(41)21-19-31-22-24-40(36(42)35(39-31)25-32-13-7-8-23-38-32)26-34(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-18,20,23,31,34-35,39H,19,21-22,24-26H2/b20-16+/t31-,35+/m1/s1
InChIKeyNOYNQJNFEDMAEL-HCPMBAJMSA-N
XLogP6.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one (CID 58181040) is (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is O=C(/C=C/c1ccc(Cl)cc1)CC[C@@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@H](Cc2ccccn2)N1.
What is the InChIKey of (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is NOYNQJNFEDMAEL-HCPMBAJMSA-N. The full InChI is InChI=1S/C36H36ClN3O2/c37-30-17-14-27(15-18-30)16-20-33(41)21-19-31-22-24-40(36(42)35(39-31)25-32-13-7-8-23-38-32)26-34(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-18,20,23,31,34-35,39H,19,21-22,24-26H2/b20-16+/t31-,35+/m1/s1.
What are the key properties of (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one?
(3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 578.16 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(E)-5-(4-chlorophenyl)-3-oxopent-4-enyl]-1-(2,2-diphenylethyl)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 58181040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).