3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one

C20H18N6O2 — CID 73168966

IUPAC3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)Cn1cnc2ccccc2c1=O)C3
InChIInChI=1S/C20H18N6O2/c1-13-8-18-21-9-14-10-24(7-6-17(14)26(18)23-13)19(27)11-25-12-22-16-5-3-2-4-15(16)20(25)28/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyDMSZCDRQSFXMPC-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.33
Rot. Bonds2

About 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one

3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one (PubChem CID 73168966) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one
PubChem CID73168966
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one
SMILESCc1cc2ncc3c(n2n1)CCN(C(=O)Cn1cnc2ccccc2c1=O)C3
InChIInChI=1S/C20H18N6O2/c1-13-8-18-21-9-14-10-24(7-6-17(14)26(18)23-13)19(27)11-25-12-22-16-5-3-2-4-15(16)20(25)28/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyDMSZCDRQSFXMPC-UHFFFAOYSA-N
XLogP1.33
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)butan-1-one
CID 90628278
2-[4-(4-fluorophenyl)pyrazol-1-yl]-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)ethanone
CID 90628273
3-[2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one
CID 47086044
(3-methylphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628348
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
3-(4-chloro-3-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628259
3-(3-fluoro-4-methylphenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628257
3-(2-chloro-6-fluorophenyl)-1-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)propan-1-one
CID 90628239
3-[3-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-oxopropyl]quinazolin-4-one
CID 72719485
2,5-dimethyl-N-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]benzenesulfonamide
CID 90628205
1-adamantyl-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628173
3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one (CID 73168966) is 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one is Cc1cc2ncc3c(n2n1)CCN(C(=O)Cn1cnc2ccccc2c1=O)C3.
What is the InChIKey of 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one?
The InChIKey is DMSZCDRQSFXMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-13-8-18-21-9-14-10-24(7-6-17(14)26(18)23-13)19(27)11-25-12-22-16-5-3-2-4-15(16)20(25)28/h2-5,8-9,12H,6-7,10-11H2,1H3.
What are the key properties of 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one?
3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one has a molecular weight of 374.40 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 73168966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).