6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one

C24H18ClN3O3 — CID 40987002

IUPAC6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H18ClN3O3/c25-17-10-11-19-18(12-17)24(30)27(15-26-19)13-23(29)28-20-8-4-5-9-22(20)31-14-21(28)16-6-2-1-3-7-16/h1-12,15,21H,13-14H2/t21-/m1/s1
InChIKeyDMJHRFMYXNKXRK-OAQYLSRUSA-N
MW431.88 g/mol
LogP4.22
Rot. Bonds3

About 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one

6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one (PubChem CID 40987002) has the molecular formula C24H18ClN3O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
PubChem CID40987002
Molecular FormulaC24H18ClN3O3
Molecular Weight431.88 g/mol
Exact Mass431.10
IUPAC Name6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccc(Cl)cc2c1=O)N1c2ccccc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H18ClN3O3/c25-17-10-11-19-18(12-17)24(30)27(15-26-19)13-23(29)28-20-8-4-5-9-22(20)31-14-21(28)16-6-2-1-3-7-16/h1-12,15,21H,13-14H2/t21-/m1/s1
InChIKeyDMJHRFMYXNKXRK-OAQYLSRUSA-N
XLogP4.22
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 41208619
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylacetamide
CID 8565140
3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 8025147
6-chloro-3-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7587468
5-(4-fluorophenyl)-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
CID 27040396
(5S)-5-(3,4-difluorophenyl)-5-methyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]imidazolidine-2,4-dione
CID 41236358
3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-6-chloroquinazolin-4-one
CID 8565202
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 17436537
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
6-methyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]quinazolin-4-one
CID 51951439
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 18287550
3-(2-bromoprop-2-enyl)-6-chloroquinazolin-4-one
CID 47357057

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one (CID 40987002) is 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one is O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1c2ccccc2OC[C@@H]1c1ccccc1.
What is the InChIKey of 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one?
The InChIKey is DMJHRFMYXNKXRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H18ClN3O3/c25-17-10-11-19-18(12-17)24(30)27(15-26-19)13-23(29)28-20-8-4-5-9-22(20)31-14-21(28)16-6-2-1-3-7-16/h1-12,15,21H,13-14H2/t21-/m1/s1.
What are the key properties of 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one?
6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one has a molecular weight of 431.88 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 40987002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).