[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C20H17ClN2O4 — CID 135568637

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1COc2ccc(Cl)cc2C1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17ClN2O4/c1-11(18-22-16-5-3-2-4-15(16)19(24)23-18)27-20(25)13-8-12-9-14(21)6-7-17(12)26-10-13/h2-7,9,11,13H,8,10H2,1H3,(H,22,23,24)/t11-,13+/m0/s1
InChIKeyXUEGCXNYWPJTBY-WCQYABFASA-N
MW384.82 g/mol
LogP3.43
Rot. Bonds3

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 135568637) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID135568637
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1COc2ccc(Cl)cc2C1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H17ClN2O4/c1-11(18-22-16-5-3-2-4-15(16)19(24)23-18)27-20(25)13-8-12-9-14(21)6-7-17(12)26-10-13/h2-7,9,11,13H,8,10H2,1H3,(H,22,23,24)/t11-,13+/m0/s1
InChIKeyXUEGCXNYWPJTBY-WCQYABFASA-N
XLogP3.43
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

2-(4-chlorophenoxy)ethyl 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135424415
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 4-(4-fluorophenoxy)benzoate
CID 135730141
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-fluoro-4-methoxybenzoate
CID 135815690
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 135815767
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 42921232
6-[2-(5-chloro-2,4-dimethoxyphenyl)ethyl]-6-cyclopentyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]oxane-2,4-dione
CID 136502095
2-[4-[(3R,4S)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one
CID 149000838
6-chloro-2-[(3-methoxyphenoxy)methyl]-3H-quinazolin-4-one
CID 156870486
2-[4-[(3S,4R)-4-[2-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2-oxoethyl]-3-methoxypiperidin-1-yl]butyl]-3H-quinazolin-4-one
CID 160354365
[3-(Cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-chloro-2-methoxybenzoate
CID 7582268
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8225607
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8225610

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 135568637) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is C[C@H](OC(=O)[C@H]1COc2ccc(Cl)cc2C1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is XUEGCXNYWPJTBY-WCQYABFASA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-11(18-22-16-5-3-2-4-15(16)19(24)23-18)27-20(25)13-8-12-9-14(21)6-7-17(12)26-10-13/h2-7,9,11,13H,8,10H2,1H3,(H,22,23,24)/t11-,13+/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 135568637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).