6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

C27H24F2N2O7 — CID 100822957

IUPAC6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
SMILESCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3OC(F)F)C[C@@H]21
InChIInChI=1S/C27H24F2N2O7/c1-34-20-10-6-8-15-18-13-17(14-7-4-5-9-19(14)37-27(28)29)30-31(18)25(38-23(15)20)16-11-12-21(35-2)24(36-3)22(16)26(32)33/h4-12,18,25,27H,13H2,1-3H3,(H,32,33)/t18-,25-/m0/s1
InChIKeyRTKNYPMDKCNCFP-BVZFJXPGSA-N
MW526.49 g/mol
LogP5.25
Rot. Bonds8

About 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid

6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (PubChem CID 100822957) has the molecular formula C27H24F2N2O7 and a molecular weight of 526.49 g/mol. Its IUPAC name is 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
PubChem CID100822957
Molecular FormulaC27H24F2N2O7
Molecular Weight526.49 g/mol
Exact Mass526.16
IUPAC Name6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
SMILESCOc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3OC(F)F)C[C@@H]21
InChIInChI=1S/C27H24F2N2O7/c1-34-20-10-6-8-15-18-13-17(14-7-4-5-9-19(14)37-27(28)29)30-31(18)25(38-23(15)20)16-11-12-21(35-2)24(36-3)22(16)26(32)33/h4-12,18,25,27H,13H2,1-3H3,(H,32,33)/t18-,25-/m0/s1
InChIKeyRTKNYPMDKCNCFP-BVZFJXPGSA-N
XLogP5.25
TPSA99.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-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-[(5R,10bR)-2-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 40838030
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
2-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878027
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
6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 3586605
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
6-[(5S,10bS)-9-bromo-2-naphthalen-1-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 98309883
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
2-[5-(2,5-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686146
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
2-[5-(3,4-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135686144
2-[(5R,10bS)-7-methoxy-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136857109

Frequently Asked Questions

What is the IUPAC name of 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-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-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid (CID 100822957) is 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-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-[2-(difluoromethoxy)phenyl]-7-methoxy-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-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccccc3OC(F)F)C[C@@H]21.
What is the InChIKey of 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
The InChIKey is RTKNYPMDKCNCFP-BVZFJXPGSA-N. The full InChI is InChI=1S/C27H24F2N2O7/c1-34-20-10-6-8-15-18-13-17(14-7-4-5-9-19(14)37-27(28)29)30-31(18)25(38-23(15)20)16-11-12-21(35-2)24(36-3)22(16)26(32)33/h4-12,18,25,27H,13H2,1-3H3,(H,32,33)/t18-,25-/m0/s1.
What are the key properties of 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid?
6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid has a molecular weight of 526.49 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S,10bS)-2-[2-(difluoromethoxy)phenyl]-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 100822957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).