3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one

C31H31ClN4O4 — CID 58378189

IUPAC3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one
SMILESCc1cccc(C(=O)N2CCCN(C)CCOC(=O)C2c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C31H31ClN4O4/c1-21-8-6-11-23(18-21)29(37)35-15-7-14-34(2)16-17-40-31(39)27(35)28-33-26-19-24(32)12-13-25(26)30(38)36(28)20-22-9-4-3-5-10-22/h3-6,8-13,18-19,27H,7,14-17,20H2,1-2H3
InChIKeyULIDBVJRDZQMFH-UHFFFAOYSA-N
MW559.07 g/mol
LogP4.47
Rot. Bonds4

About 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one

3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one (PubChem CID 58378189) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one.

Molecular Properties

Compound Name3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one
PubChem CID58378189
Molecular FormulaC31H31ClN4O4
Molecular Weight559.07 g/mol
Exact Mass558.20
IUPAC Name3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one
SMILESCc1cccc(C(=O)N2CCCN(C)CCOC(=O)C2c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c1
InChIInChI=1S/C31H31ClN4O4/c1-21-8-6-11-23(18-21)29(37)35-15-7-14-34(2)16-17-40-31(39)27(35)28-33-26-19-24(32)12-13-25(26)30(38)36(28)20-22-9-4-3-5-10-22/h3-6,8-13,18-19,27H,7,14-17,20H2,1-2H3
InChIKeyULIDBVJRDZQMFH-UHFFFAOYSA-N
XLogP4.47
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one with MolForge

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Related Compounds

7-chloro-3-methyl-2-[1-[4-(3-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 59993246
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CID 2080808
propan-2-yl 2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)acetate
CID 174510963
3-benzyl-2-(1-benzyl-3-methyl-6-oxopiperidin-2-yl)-7-chloroquinazolin-4-one
CID 21091675
2-(1-amino-2-methylpropyl)-3-benzyl-7-chloroquinazolin-4-one
CID 22238798
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
CID 6851740
3-benzyl-7-chloro-2-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 2451745
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-[[3-(aminomethyl)phenyl]methyl]-7-chloro-2-phenylquinazolin-4-one
CID 22484847
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
3-benzyl-2-[(3-methylphenyl)methylsulfanyl]-4-oxo-N-propan-2-ylquinazoline-7-carboxamide
CID 46360976
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-bromo-N,N-dimethylacetamide;ethane
CID 143056327

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one?
The IUPAC name of 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one (CID 58378189) is 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one.
What is the SMILES notation for 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one?
The canonical SMILES for 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one is Cc1cccc(C(=O)N2CCCN(C)CCOC(=O)C2c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c1.
What is the InChIKey of 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one?
The InChIKey is ULIDBVJRDZQMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c1-21-8-6-11-23(18-21)29(37)35-15-7-14-34(2)16-17-40-31(39)27(35)28-33-26-19-24(32)12-13-25(26)30(38)36(28)20-22-9-4-3-5-10-22/h3-6,8-13,18-19,27H,7,14-17,20H2,1-2H3.
What are the key properties of 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one?
3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one has a molecular weight of 559.07 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-8-methyl-4-(3-methylbenzoyl)-1,4,8-oxadiazecan-2-one is sourced from PubChem (CID 58378189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).