(11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

C27H22N4O2 — CID 11144570

IUPAC(11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESCc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](n1c(C)nc4ccccc4c1=O)C(=O)N3CC2
InChIInChI=1S/C27H22N4O2/c1-16-14-19-12-13-30-24(19)21(15-16)23(18-8-4-3-5-9-18)29-25(27(30)33)31-17(2)28-22-11-7-6-10-20(22)26(31)32/h3-11,14-15,25H,12-13H2,1-2H3/t25-/m0/s1
InChIKeyYAZFTFZVEWVKPB-VWLOTQADSA-N
MW434.50 g/mol
LogP3.95
Rot. Bonds2

About (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

(11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (PubChem CID 11144570) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.

Molecular Properties

Compound Name(11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
PubChem CID11144570
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name(11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
SMILESCc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](n1c(C)nc4ccccc4c1=O)C(=O)N3CC2
InChIInChI=1S/C27H22N4O2/c1-16-14-19-12-13-30-24(19)21(15-16)23(18-8-4-3-5-9-18)29-25(27(30)33)31-17(2)28-22-11-7-6-10-20(22)26(31)32/h3-11,14-15,25H,12-13H2,1-2H3/t25-/m0/s1
InChIKeyYAZFTFZVEWVKPB-VWLOTQADSA-N
XLogP3.95
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The IUPAC name of (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (CID 11144570) is (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.
What is the SMILES notation for (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The canonical SMILES for (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is Cc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](n1c(C)nc4ccccc4c1=O)C(=O)N3CC2.
What is the InChIKey of (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The InChIKey is YAZFTFZVEWVKPB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-16-14-19-12-13-30-24(19)21(15-16)23(18-8-4-3-5-9-18)29-25(27(30)33)31-17(2)28-22-11-7-6-10-20(22)26(31)32/h3-11,14-15,25H,12-13H2,1-2H3/t25-/m0/s1.
What are the key properties of (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
(11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one has a molecular weight of 434.50 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6-methyl-11-(2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is sourced from PubChem (CID 11144570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).