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

C27H21FN4O2 — CID 15392109

IUPAC(11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-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)nc4cccc(F)c4c1=O)C(=O)N3CC2
InChIInChI=1S/C27H21FN4O2/c1-15-13-18-11-12-31-24(18)19(14-15)23(17-7-4-3-5-8-17)30-25(27(31)34)32-16(2)29-21-10-6-9-20(28)22(21)26(32)33/h3-10,13-14,25H,11-12H2,1-2H3/t25-/m0/s1
InChIKeyGCQYMZYZLNYUSY-VWLOTQADSA-N
MW452.49 g/mol
LogP4.09
Rot. Bonds2

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

(11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (PubChem CID 15392109) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.

Molecular Properties

Compound Name(11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
PubChem CID15392109
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name(11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-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)nc4cccc(F)c4c1=O)C(=O)N3CC2
InChIInChI=1S/C27H21FN4O2/c1-15-13-18-11-12-31-24(18)19(14-15)23(17-7-4-3-5-8-17)30-25(27(31)34)32-16(2)29-21-10-6-9-20(28)22(21)26(32)33/h3-10,13-14,25H,11-12H2,1-2H3/t25-/m0/s1
InChIKeyGCQYMZYZLNYUSY-VWLOTQADSA-N
XLogP4.09
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The IUPAC name of (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (CID 15392109) is (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-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)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The canonical SMILES for (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-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)nc4cccc(F)c4c1=O)C(=O)N3CC2.
What is the InChIKey of (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
The InChIKey is GCQYMZYZLNYUSY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-15-13-18-11-12-31-24(18)19(14-15)23(17-7-4-3-5-8-17)30-25(27(31)34)32-16(2)29-21-10-6-9-20(28)22(21)26(32)33/h3-10,13-14,25H,11-12H2,1-2H3/t25-/m0/s1.
What are the key properties of (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?
(11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one has a molecular weight of 452.49 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(5-fluoro-2-methyl-4-oxoquinazolin-3-yl)-6-methyl-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is sourced from PubChem (CID 15392109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).