(3S)-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-ol

C23H20ClFN4O2 — CID 118138933

IUPAC(3S)-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-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(O)C[C@H]4c2ccccc2Cl)cn1
InChIInChI=1S/C23H20ClFN4O2/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/h3-6,8-11,14,18,30-31H,7H2,1-2H3/t14-,18?/m0/s1
InChIKeyPAUZSJPHQXEJBB-PIVQAISJSA-N
MW438.89 g/mol
LogP4.38
Rot. Bonds3

About (3S)-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-ol

(3S)-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-ol (PubChem CID 118138933) has the molecular formula C23H20ClFN4O2 and a molecular weight of 438.89 g/mol. Its IUPAC name is (3S)-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-ol.

Molecular Properties

Compound Name(3S)-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-ol
PubChem CID118138933
Molecular FormulaC23H20ClFN4O2
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Name(3S)-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-ol
SMILESCC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(O)C[C@H]4c2ccccc2Cl)cn1
InChIInChI=1S/C23H20ClFN4O2/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/h3-6,8-11,14,18,30-31H,7H2,1-2H3/t14-,18?/m0/s1
InChIKeyPAUZSJPHQXEJBB-PIVQAISJSA-N
XLogP4.38
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-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-ol?
The IUPAC name of (3S)-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-ol (CID 118138933) is (3S)-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-ol.
What is the SMILES notation for (3S)-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-ol?
The canonical SMILES for (3S)-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-ol is CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(O)C[C@H]4c2ccccc2Cl)cn1.
What is the InChIKey of (3S)-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-ol?
The InChIKey is PAUZSJPHQXEJBB-PIVQAISJSA-N. The full InChI is InChI=1S/C23H20ClFN4O2/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/h3-6,8-11,14,18,30-31H,7H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of (3S)-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-ol?
(3S)-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-ol has a molecular weight of 438.89 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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-ol is sourced from PubChem (CID 118138933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).