(3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

C23H18ClFN4O2 — CID 118153433

IUPAC(3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(=O)C[C@@H]4c2ccccc2Cl)cn1
InChIInChI=1S/C23H18ClFN4O2/c1-23(2,31)22-26-9-12(10-27-22)15-11-29-19(8-17(15)25)28-20-18(30)7-14(21(20)29)13-5-3-4-6-16(13)24/h3-6,8-11,14,31H,7H2,1-2H3/t14-/m1/s1
InChIKeyFEVQVOHZHYOLKM-CQSZACIVSA-N
MW436.87 g/mol
LogP4.53
Rot. Bonds3

About (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

(3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 118153433) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

Compound Name(3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
PubChem CID118153433
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name(3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(=O)C[C@@H]4c2ccccc2Cl)cn1
InChIInChI=1S/C23H18ClFN4O2/c1-23(2,31)22-26-9-12(10-27-22)15-11-29-19(8-17(15)25)28-20-18(30)7-14(21(20)29)13-5-3-4-6-16(13)24/h3-6,8-11,14,31H,7H2,1-2H3/t14-/m1/s1
InChIKeyFEVQVOHZHYOLKM-CQSZACIVSA-N
XLogP4.53
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The IUPAC name of (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 118153433) is (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.
What is the SMILES notation for (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The canonical SMILES for (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(=O)C[C@@H]4c2ccccc2Cl)cn1.
What is the InChIKey of (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The InChIKey is FEVQVOHZHYOLKM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c1-23(2,31)22-26-9-12(10-27-22)15-11-29-19(8-17(15)25)28-20-18(30)7-14(21(20)29)13-5-3-4-6-16(13)24/h3-6,8-11,14,31H,7H2,1-2H3/t14-/m1/s1.
What are the key properties of (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
(3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 436.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-chlorophenyl)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 118153433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).