(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

C20H27N5O4 — CID 70032782

IUPAC(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESO=C(CN1CCCC[C@H](NC(=C[N+](=O)[O-])Nc2ccccc2)C1=O)N1CCCC1
InChIInChI=1S/C20H27N5O4/c26-19(23-11-6-7-12-23)15-24-13-5-4-10-17(20(24)27)22-18(14-25(28)29)21-16-8-2-1-3-9-16/h1-3,8-9,14,17,21-22H,4-7,10-13,15H2/t17-/m0/s1
InChIKeyBLAMGKZNSCFCSV-KRWDZBQOSA-N
MW401.47 g/mol
LogP1.77
Rot. Bonds7

About (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 70032782) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
PubChem CID70032782
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESO=C(CN1CCCC[C@H](NC(=C[N+](=O)[O-])Nc2ccccc2)C1=O)N1CCCC1
InChIInChI=1S/C20H27N5O4/c26-19(23-11-6-7-12-23)15-24-13-5-4-10-17(20(24)27)22-18(14-25(28)29)21-16-8-2-1-3-9-16/h1-3,8-9,14,17,21-22H,4-7,10-13,15H2/t17-/m0/s1
InChIKeyBLAMGKZNSCFCSV-KRWDZBQOSA-N
XLogP1.77
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-1-anilino-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 18612616
(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70033140
(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 22986973
benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate
CID 59878305
(Z)-3-anilino-2-isocyano-3-[[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enenitrile
CID 59049432
1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59873473
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
4-[3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]benzoic acid
CID 59049401
N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91936666

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 70032782) is (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is O=C(CN1CCCC[C@H](NC(=C[N+](=O)[O-])Nc2ccccc2)C1=O)N1CCCC1.
What is the InChIKey of (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is BLAMGKZNSCFCSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N5O4/c26-19(23-11-6-7-12-23)15-24-13-5-4-10-17(20(24)27)22-18(14-25(28)29)21-16-8-2-1-3-9-16/h1-3,8-9,14,17,21-22H,4-7,10-13,15H2/t17-/m0/s1.
What are the key properties of (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
(3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 401.47 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 70032782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).