2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol

C17H15Cl2FN4O2 — CID 175434602

IUPAC2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol
SMILESCC1COc2c(-c3nc(Cl)ncc3Cl)cc(F)c3nn(C(C)(C)O)c1c23
InChIInChI=1S/C17H15Cl2FN4O2/c1-7-6-26-15-8(12-9(18)5-21-16(19)22-12)4-10(20)13-11(15)14(7)24(23-13)17(2,3)25/h4-5,7,25H,6H2,1-3H3
InChIKeyPHLCNDGVYRGHOJ-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.12
Rot. Bonds2

About 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol

2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol (PubChem CID 175434602) has the molecular formula C17H15Cl2FN4O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol
PubChem CID175434602
Molecular FormulaC17H15Cl2FN4O2
Molecular Weight397.24 g/mol
Exact Mass396.06
IUPAC Name2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol
SMILESCC1COc2c(-c3nc(Cl)ncc3Cl)cc(F)c3nn(C(C)(C)O)c1c23
InChIInChI=1S/C17H15Cl2FN4O2/c1-7-6-26-15-8(12-9(18)5-21-16(19)22-12)4-10(20)13-11(15)14(7)24(23-13)17(2,3)25/h4-5,7,25H,6H2,1-3H3
InChIKeyPHLCNDGVYRGHOJ-UHFFFAOYSA-N
XLogP4.12
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol with MolForge

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Related Compounds

9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
CID 175468212
2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol
CID 170440350
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 170440661
(3S,4R)-4-[[5-chloro-4-[(2R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175764506
tert-butyl 3-(2,5-dichloropyrimidin-4-yl)pyrazole-1-carboxylate
CID 170699324
2,5-dichloro-4-(2,4-difluorophenyl)pyrimidine
CID 171627408
tert-butyl 5-(2,5-dichloropyrimidin-4-yl)-7-fluoro-9,16-diazatetracyclo[11.2.1.02,11.03,8]hexadeca-2,4,6,8,10-pentaene-16-carboxylate
CID 175991373
2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane
CID 176685608
6-(2,5-dichloropyrimidin-4-yl)-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
CID 139390208
tert-butyl 4-(2,5-dichloropyrimidin-4-yl)indole-1-carboxylate
CID 171839816
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 168824078
2-[6-(2-chloro-5-fluoropyrimidin-4-yl)-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
CID 163381282

Frequently Asked Questions

What is the IUPAC name of 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol?
The IUPAC name of 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol (CID 175434602) is 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol.
What is the SMILES notation for 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol?
The canonical SMILES for 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol is CC1COc2c(-c3nc(Cl)ncc3Cl)cc(F)c3nn(C(C)(C)O)c1c23.
What is the InChIKey of 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol?
The InChIKey is PHLCNDGVYRGHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN4O2/c1-7-6-26-15-8(12-9(18)5-21-16(19)22-12)4-10(20)13-11(15)14(7)24(23-13)17(2,3)25/h4-5,7,25H,6H2,1-3H3.
What are the key properties of 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol?
2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol has a molecular weight of 397.24 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol is sourced from PubChem (CID 175434602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).