7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one

C20H18Cl2N4O4 — CID 137263083

IUPAC7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCC(COc4cc(Cl)cc(Cl)c4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H18Cl2N4O4/c21-13-5-14(22)7-15(6-13)30-10-12-1-3-25(4-2-12)18-9-17-16(8-19(18)26(28)29)20(27)24-11-23-17/h5-9,11-12H,1-4,10H2,(H,23,24,27)
InChIKeyFMAKBTTVAMEZBL-UHFFFAOYSA-N
MW449.29 g/mol
LogP4.43
Rot. Bonds5

About 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one

7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (PubChem CID 137263083) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
PubChem CID137263083
Molecular FormulaC20H18Cl2N4O4
Molecular Weight449.29 g/mol
Exact Mass448.07
IUPAC Name7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(N3CCC(COc4cc(Cl)cc(Cl)c4)CC3)c([N+](=O)[O-])cc12
InChIInChI=1S/C20H18Cl2N4O4/c21-13-5-14(22)7-15(6-13)30-10-12-1-3-25(4-2-12)18-9-17-16(8-19(18)26(28)29)20(27)24-11-23-17/h5-9,11-12H,1-4,10H2,(H,23,24,27)
InChIKeyFMAKBTTVAMEZBL-UHFFFAOYSA-N
XLogP4.43
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 54.43
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-nitro-7-[3-(phenoxymethyl)piperidin-1-yl]-3H-quinazolin-4-one
CID 137258171
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
7-[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137269933
7-[4-(2-methylphenyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268162
7-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135931380
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
7-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135877311
7-(2,3-dimethylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
CID 137263206
N-(5-chloro-2-pyridinyl)-1-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperidine-3-carboxamide
CID 137262365
7-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-6-nitro-3H-quinazolin-4-one
CID 137267734
4-[4-(6-nitro-4-oxo-3H-quinazolin-7-yl)piperazin-1-yl]benzamide
CID 137271171
7-[3-(1-hydroxyethyl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 137268711

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one (CID 137263083) is 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(N3CCC(COc4cc(Cl)cc(Cl)c4)CC3)c([N+](=O)[O-])cc12.
What is the InChIKey of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
The InChIKey is FMAKBTTVAMEZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c21-13-5-14(22)7-15(6-13)30-10-12-1-3-25(4-2-12)18-9-17-16(8-19(18)26(28)29)20(27)24-11-23-17/h5-9,11-12H,1-4,10H2,(H,23,24,27).
What are the key properties of 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one?
7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one has a molecular weight of 449.29 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 137263083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).