6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

C31H26N2O6 — CID 40955817

IUPAC6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Oc5ccccc5)cc4)=NN32)c(C(=O)O)c1OC
InChIInChI=1S/C31H26N2O6/c1-36-27-17-16-23(28(31(34)35)29(27)37-2)30-33-25(22-10-6-7-11-26(22)39-30)18-24(32-33)19-12-14-21(15-13-19)38-20-8-4-3-5-9-20/h3-17,25,30H,18H2,1-2H3,(H,34,35)/t25-,30-/m0/s1
InChIKeyZPEJDKMCKKQZQM-QCDSWUKFSA-N
MW522.56 g/mol
LogP6.44
Rot. Bonds7

About 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (PubChem CID 40955817) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
PubChem CID40955817
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Oc5ccccc5)cc4)=NN32)c(C(=O)O)c1OC
InChIInChI=1S/C31H26N2O6/c1-36-27-17-16-23(28(31(34)35)29(27)37-2)30-33-25(22-10-6-7-11-26(22)39-30)18-24(32-33)19-12-14-21(15-13-19)38-20-8-4-3-5-9-20/h3-17,25,30H,18H2,1-2H3,(H,34,35)/t25-,30-/m0/s1
InChIKeyZPEJDKMCKKQZQM-QCDSWUKFSA-N
XLogP6.44
TPSA89.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid with MolForge

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Related Compounds

6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 3586605
6-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 4553374
6-[(5S,10bR)-2-(2,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 124724649
2,3-dimethoxy-6-(2-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)benzoic acid
CID 3621520
5-(2-methoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3901902
(5R,10bR)-2-(3-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844614
6-[(5S,10bR)-2-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 40910925
(5S,10bR)-5-(2,4-dimethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 26477407
5-(2,3-dimethoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3799777
2-[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4,5-dimethoxybenzoic acid
CID 42453698
(5S,10bS)-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7065360
5-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3578919

Frequently Asked Questions

What is the IUPAC name of 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (CID 40955817) is 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Oc5ccccc5)cc4)=NN32)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
The InChIKey is ZPEJDKMCKKQZQM-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-36-27-17-16-23(28(31(34)35)29(27)37-2)30-33-25(22-10-6-7-11-26(22)39-30)18-24(32-33)19-12-14-21(15-13-19)38-20-8-4-3-5-9-20/h3-17,25,30H,18H2,1-2H3,(H,34,35)/t25-,30-/m0/s1.
What are the key properties of 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid has a molecular weight of 522.56 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S,10bS)-2-(4-phenoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 40955817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).