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

C24H22N2O7 — CID 40838030

IUPAC6-[(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
SMILESCOc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccco3)C[C@H]21
InChIInChI=1S/C24H22N2O7/c1-29-18-7-4-6-13-16-12-15(17-8-5-11-32-17)25-26(16)23(33-21(13)18)14-9-10-19(30-2)22(31-3)20(14)24(27)28/h4-11,16,23H,12H2,1-3H3,(H,27,28)/t16-,23-/m1/s1
InChIKeyHUENYZYZHQRGAG-WAIKUNEKSA-N
MW450.45 g/mol
LogP4.25
Rot. Bonds6

About 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

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 (PubChem CID 40838030) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID40838030
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name6-[(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
SMILESCOc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccco3)C[C@H]21
InChIInChI=1S/C24H22N2O7/c1-29-18-7-4-6-13-16-12-15(17-8-5-11-32-17)25-26(16)23(33-21(13)18)14-9-10-19(30-2)22(31-3)20(14)24(27)28/h4-11,16,23H,12H2,1-3H3,(H,27,28)/t16-,23-/m1/s1
InChIKeyHUENYZYZHQRGAG-WAIKUNEKSA-N
XLogP4.25
TPSA102.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(5R,10bR)-2-(furan-2-yl)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41301684
2-(furan-2-yl)-7-methoxy-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4612137
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
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
6-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 3586605
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
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-[(5S,10bS)-5-(2,3-dimethoxyphenyl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136878027
methyl 4-[(5R,10bS)-7-ethoxy-2-(furan-2-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]benzoate
CID 42456425
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-[(5R,10bS)-5-(furan-2-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-4-methylphenol
CID 135901381

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccco3)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is HUENYZYZHQRGAG-WAIKUNEKSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-29-18-7-4-6-13-16-12-15(17-8-5-11-32-17)25-26(16)23(33-21(13)18)14-9-10-19(30-2)22(31-3)20(14)24(27)28/h4-11,16,23H,12H2,1-3H3,(H,27,28)/t16-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40838030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).