5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one

C24H22FN5O3 — CID 142425558

IUPAC5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN3C(C)OC(=O)C3C4)n[nH]c2c1
InChIInChI=1S/C24H22FN5O3/c1-3-12-7-21(31)16(25)8-15(12)13-4-5-14-17(6-13)28-29-22(14)23-26-18-9-20-24(32)33-11(2)30(20)10-19(18)27-23/h4-8,11,20,31H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQRBZBEXZSLQVLI-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.66
Rot. Bonds3

About 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one

5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one (PubChem CID 142425558) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one.

Molecular Properties

Compound Name5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
PubChem CID142425558
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN3C(C)OC(=O)C3C4)n[nH]c2c1
InChIInChI=1S/C24H22FN5O3/c1-3-12-7-21(31)16(25)8-15(12)13-4-5-14-17(6-13)28-29-22(14)23-26-18-9-20-24(32)33-11(2)30(20)10-19(18)27-23/h4-8,11,20,31H,3,9-10H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQRBZBEXZSLQVLI-UHFFFAOYSA-N
XLogP3.66
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
The IUPAC name of 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one (CID 142425558) is 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one.
What is the SMILES notation for 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
The canonical SMILES for 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN3C(C)OC(=O)C3C4)n[nH]c2c1.
What is the InChIKey of 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
The InChIKey is QRBZBEXZSLQVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-3-12-7-21(31)16(25)8-15(12)13-4-5-14-17(6-13)28-29-22(14)23-26-18-9-20-24(32)33-11(2)30(20)10-19(18)27-23/h4-8,11,20,31H,3,9-10H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one?
5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one has a molecular weight of 447.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-12-methyl-11-oxa-1,4,6-triazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-10-one is sourced from PubChem (CID 142425558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).