(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

C21H29N5O4 — CID 70033140

IUPAC(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESCc1ccc(NC(=C[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C21H29N5O4/c1-16-7-9-17(10-8-16)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,14,18,22-23H,2-6,11-13,15H2,1H3/t18-/m0/s1
InChIKeyYGBWQSGHMWXQDK-SFHVURJKSA-N
MW415.49 g/mol
LogP2.08
Rot. Bonds7

About (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one

(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (PubChem CID 70033140) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
PubChem CID70033140
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
SMILESCc1ccc(NC(=C[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIInChI=1S/C21H29N5O4/c1-16-7-9-17(10-8-16)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,14,18,22-23H,2-6,11-13,15H2,1H3/t18-/m0/s1
InChIKeyYGBWQSGHMWXQDK-SFHVURJKSA-N
XLogP2.08
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.08
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-anilino-2-nitroethenyl)amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 70032782
(3S)-3-[[(Z)-1-(1-benzofuran-5-ylamino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one
CID 22986973
N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91936666
benzyl 2-[3-[[1-[(2-methyl-1-benzofuran-5-yl)amino]-2-nitroethenyl]amino]-2-oxoazepan-1-yl]acetate
CID 59878305
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
1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945850
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
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59969976
1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The IUPAC name of (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one (CID 70033140) is (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The canonical SMILES for (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is Cc1ccc(NC(=C[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
The InChIKey is YGBWQSGHMWXQDK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-16-7-9-17(10-8-16)22-19(14-26(29)30)23-18-6-2-3-13-25(21(18)28)15-20(27)24-11-4-5-12-24/h7-10,14,18,22-23H,2-6,11-13,15H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one?
(3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one has a molecular weight of 415.49 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-(4-methylanilino)-2-nitroethenyl]amino]-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-2-one is sourced from PubChem (CID 70033140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).