(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

C19H18ClN3O4 — CID 25359600

IUPAC(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cc([N+](=O)[O-])ccc2Cl)N1C[C@@H]1CCCO1
InChIInChI=1S/C19H18ClN3O4/c20-16-8-7-12(23(25)26)10-15(16)18-21-17-6-2-1-5-14(17)19(24)22(18)11-13-4-3-9-27-13/h1-2,5-8,10,13,18,21H,3-4,9,11H2/t13-,18+/m0/s1
InChIKeySWCQDWHGCOEWEF-SCLBCKFNSA-N
MW387.82 g/mol
LogP3.99
Rot. Bonds4

About (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one

(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (PubChem CID 25359600) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
PubChem CID25359600
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2cc([N+](=O)[O-])ccc2Cl)N1C[C@@H]1CCCO1
InChIInChI=1S/C19H18ClN3O4/c20-16-8-7-12(23(25)26)10-15(16)18-21-17-6-2-1-5-14(17)19(24)22(18)11-13-4-3-9-27-13/h1-2,5-8,10,13,18,21H,3-4,9,11H2/t13-,18+/m0/s1
InChIKeySWCQDWHGCOEWEF-SCLBCKFNSA-N
XLogP3.99
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-(6-nitro-1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 40939971
(2R)-2-(4-hydroxy-5-methoxy-2-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25355991
(2R)-2-(2,4-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 25359987
(2R)-2-naphthalen-1-yl-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 26638752
(2R)-3-[(2S)-butan-2-yl]-2-(2-chloro-5-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012075
(2R)-2-(3-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 95167778
3-(oxolan-2-ylmethyl)-2-(2-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779750
3-(oxolan-2-ylmethyl)-2-(4-piperidin-1-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 24512406
3-(oxolan-2-ylmethyl)-2-(2-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779735
(2S)-3-[[(2R)-oxolan-2-yl]methyl]-2-(2,3,4-trimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 26638808
(2R)-2-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 51928837
(2R)-2-(5-methylthiophen-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198777

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one (CID 25359600) is (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2cc([N+](=O)[O-])ccc2Cl)N1C[C@@H]1CCCO1.
What is the InChIKey of (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is SWCQDWHGCOEWEF-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c20-16-8-7-12(23(25)26)10-15(16)18-21-17-6-2-1-5-14(17)19(24)22(18)11-13-4-3-9-27-13/h1-2,5-8,10,13,18,21H,3-4,9,11H2/t13-,18+/m0/s1.
What are the key properties of (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one?
(2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 387.82 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chloro-5-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25359600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).