(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one

C20H19N3O4 — CID 94130895

IUPAC(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C20H19N3O4/c24-19-14-18(16-6-2-1-3-7-16)22(12-11-21-19)20(25)10-9-15-5-4-8-17(13-15)23(26)27/h1-10,13,18H,11-12,14H2,(H,21,24)/b10-9+/t18-/m0/s1
InChIKeyANZCFXLZUCYXAI-BBVFFXRHSA-N
MW365.39 g/mol
LogP2.70
Rot. Bonds4

About (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one

(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 94130895) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID94130895
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CCN1
InChIInChI=1S/C20H19N3O4/c24-19-14-18(16-6-2-1-3-7-16)22(12-11-21-19)20(25)10-9-15-5-4-8-17(13-15)23(26)27/h1-10,13,18H,11-12,14H2,(H,21,24)/b10-9+/t18-/m0/s1
InChIKeyANZCFXLZUCYXAI-BBVFFXRHSA-N
XLogP2.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17176001
(E)-1-(2-benzylpiperidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 47091880
(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
CID 51961669
1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77052210
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
3,4-dimethyl-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
CID 127033970
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877
2-phenoxyethyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176261
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
CID 164563597
(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606

Frequently Asked Questions

What is the IUPAC name of (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one (CID 94130895) is (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one is O=C1C[C@@H](c2ccccc2)N(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CCN1.
What is the InChIKey of (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is ANZCFXLZUCYXAI-BBVFFXRHSA-N. The full InChI is InChI=1S/C20H19N3O4/c24-19-14-18(16-6-2-1-3-7-16)22(12-11-21-19)20(25)10-9-15-5-4-8-17(13-15)23(26)27/h1-10,13,18H,11-12,14H2,(H,21,24)/b10-9+/t18-/m0/s1.
What are the key properties of (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one?
(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 365.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 94130895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).