7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one

C21H23ClN4O4 — CID 112840612

IUPAC7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(c2cc3c(cc2[N+](=O)[O-])CCC(=O)N3)CC1
InChIInChI=1S/C21H23ClN4O4/c1-30-20-4-3-16(22)10-15(20)13-24-6-8-25(9-7-24)18-12-17-14(2-5-21(27)23-17)11-19(18)26(28)29/h3-4,10-12H,2,5-9,13H2,1H3,(H,23,27)
InChIKeyXIUHWRFWEDVJPR-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.46
Rot. Bonds5

About 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one

7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 112840612) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one
PubChem CID112840612
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(Cl)cc1CN1CCN(c2cc3c(cc2[N+](=O)[O-])CCC(=O)N3)CC1
InChIInChI=1S/C21H23ClN4O4/c1-30-20-4-3-16(22)10-15(20)13-24-6-8-25(9-7-24)18-12-17-14(2-5-21(27)23-17)11-19(18)26(28)29/h3-4,10-12H,2,5-9,13H2,1H3,(H,23,27)
InChIKeyXIUHWRFWEDVJPR-UHFFFAOYSA-N
XLogP3.46
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.46
H-Bond Donors ≤ 51
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

6-(4-acetylpiperazin-1-yl)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 10947089
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 78853002
1-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 18200038
1-[4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrophenyl]ethanone
CID 9340174
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-nitrobenzonitrile
CID 133478136
1-(2-fluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methyl]piperazine
CID 31628269
6-(4-aminopiperidin-1-yl)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 43556906
4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-2-one
CID 8548890
6-nitro-7-[4-(triazol-1-yl)piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133455662
N,N-diethyl-4-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 32698290
6-nitro-7-[4-[(2-oxopiperidin-1-yl)methyl]piperidin-1-yl]-3,4-dihydro-1H-quinolin-2-one
CID 133326272
1-[(5-chloro-2-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazine
CID 31316820

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one (CID 112840612) is 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one is COc1ccc(Cl)cc1CN1CCN(c2cc3c(cc2[N+](=O)[O-])CCC(=O)N3)CC1.
What is the InChIKey of 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XIUHWRFWEDVJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-30-20-4-3-16(22)10-15(20)13-24-6-8-25(9-7-24)18-12-17-14(2-5-21(27)23-17)11-19(18)26(28)29/h3-4,10-12H,2,5-9,13H2,1H3,(H,23,27).
What are the key properties of 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one?
7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 430.89 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-nitro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 112840612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).