11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C19H19FN2O3S — CID 18125662

IUPAC11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1CC(O)COCc1ccccc1F)CCC3
InChIInChI=1S/C19H19FN2O3S/c20-15-6-2-1-4-12(15)9-25-10-13(23)8-22-11-21-18-17(19(22)24)14-5-3-7-16(14)26-18/h1-2,4,6,11,13,23H,3,5,7-10H2
InChIKeyPBQGDNSLPLEADW-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.66
Rot. Bonds6

About 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 18125662) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID18125662
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1CC(O)COCc1ccccc1F)CCC3
InChIInChI=1S/C19H19FN2O3S/c20-15-6-2-1-4-12(15)9-25-10-13(23)8-22-11-21-18-17(19(22)24)14-5-3-7-16(14)26-18/h1-2,4,6,11,13,23H,3,5,7-10H2
InChIKeyPBQGDNSLPLEADW-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one with MolForge

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Related Compounds

11-[2-(2-fluorophenyl)-2-hydroxyethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 110885191
(7R)-3-[(2S)-2-hydroxy-3-phenylmethoxypropyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 51932182
3-[3-(4-ethylphenoxy)-2-hydroxypropyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24562534
11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18268343
7-fluoro-3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]quinazolin-4-one
CID 17419301
3-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-6-methylquinazolin-4-one
CID 47053300
11-[(2-phenoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630135
6-(4-bromophenyl)-3-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 25468608
11-[(4-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 749297
1-[(2-fluorophenyl)methoxy]-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 110877245
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
11-[(4-bromo-2-fluorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7630068

Frequently Asked Questions

What is the IUPAC name of 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 18125662) is 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1c2c3c(sc2ncn1CC(O)COCc1ccccc1F)CCC3.
What is the InChIKey of 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is PBQGDNSLPLEADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-15-6-2-1-4-12(15)9-25-10-13(23)8-22-11-21-18-17(19(22)24)14-5-3-7-16(14)26-18/h1-2,4,6,11,13,23H,3,5,7-10H2.
What are the key properties of 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 374.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[(2-fluorophenyl)methoxy]-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 18125662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).