(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

C23H18N6O3 — CID 90409685

IUPAC(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCc1noc(C)c1-c1cc(-c2cncnc2)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1
InChIInChI=1S/C23H18N6O3/c1-12-19(13(2)32-28-12)16-7-15(14-8-24-11-25-9-14)20-21-22(16)31-10-18(29(21)23(30)27-20)17-5-3-4-6-26-17/h3-9,11,18H,10H2,1-2H3,(H,27,30)/t18-/m1/s1
InChIKeyXWHMWAJCLKLJAX-GOSISDBHSA-N
MW426.44 g/mol
LogP3.44
Rot. Bonds3

About (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one

(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (PubChem CID 90409685) has the molecular formula C23H18N6O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.

Molecular Properties

Compound Name(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
PubChem CID90409685
Molecular FormulaC23H18N6O3
Molecular Weight426.44 g/mol
Exact Mass426.14
IUPAC Name(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
SMILESCc1noc(C)c1-c1cc(-c2cncnc2)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1
InChIInChI=1S/C23H18N6O3/c1-12-19(13(2)32-28-12)16-7-15(14-8-24-11-25-9-14)20-21-22(16)31-10-18(29(21)23(30)27-20)17-5-3-4-6-26-17/h3-9,11,18H,10H2,1-2H3,(H,27,30)/t18-/m1/s1
InChIKeyXWHMWAJCLKLJAX-GOSISDBHSA-N
XLogP3.44
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 86299254
7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-5-carbonitrile
CID 86299255
7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-phenyl-5-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299121
N-[[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 90409243
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-dimethyl-2-oxo-11-phenyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-5-carboxamide
CID 154584695
7-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90408986
(11R)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-2-pyrrolidin-3-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene
CID 138374595
3-[[3-methyl-4-(2-oxo-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-7-yl)-1,2-oxazol-5-yl]methyl]benzoic acid
CID 175194091
7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-(5-fluoro-3-pyridinyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 90410046
11-[2-(aminomethyl)-3-pyridinyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one
CID 86299181
1-[(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]ethane-1,2-diol
CID 90438020
1-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]piperazin-1-yl]ethanone
CID 148807225

Frequently Asked Questions

What is the IUPAC name of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The IUPAC name of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one (CID 90409685) is (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one.
What is the SMILES notation for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The canonical SMILES for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is Cc1noc(C)c1-c1cc(-c2cncnc2)c2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1.
What is the InChIKey of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
The InChIKey is XWHMWAJCLKLJAX-GOSISDBHSA-N. The full InChI is InChI=1S/C23H18N6O3/c1-12-19(13(2)32-28-12)16-7-15(14-8-24-11-25-9-14)20-21-22(16)31-10-18(29(21)23(30)27-20)17-5-3-4-6-26-17/h3-9,11,18H,10H2,1-2H3,(H,27,30)/t18-/m1/s1.
What are the key properties of (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one?
(11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one has a molecular weight of 426.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-11-pyridin-2-yl-5-pyrimidin-5-yl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-2-one is sourced from PubChem (CID 90409685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).