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

C29H23BrN2O5 — CID 98309883

IUPAC6-[(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
SMILESCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccc5ccccc45)=NN32)c(C(=O)O)c1OC
InChIInChI=1S/C29H23BrN2O5/c1-35-25-13-11-20(26(29(33)34)27(25)36-2)28-32-23(21-14-17(30)10-12-24(21)37-28)15-22(31-32)19-9-5-7-16-6-3-4-8-18(16)19/h3-14,23,28H,15H2,1-2H3,(H,33,34)/t23-,28-/m0/s1
InChIKeyLMCSIUDRHGHRLQ-FIPFOOKPSA-N
MW559.42 g/mol
LogP6.56
Rot. Bonds5

About 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

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 (PubChem CID 98309883) has the molecular formula C29H23BrN2O5 and a molecular weight of 559.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID98309883
Molecular FormulaC29H23BrN2O5
Molecular Weight559.42 g/mol
Exact Mass558.08
IUPAC Name6-[(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
SMILESCOc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccc5ccccc45)=NN32)c(C(=O)O)c1OC
InChIInChI=1S/C29H23BrN2O5/c1-35-25-13-11-20(26(29(33)34)27(25)36-2)28-32-23(21-14-17(30)10-12-24(21)37-28)15-22(31-32)19-9-5-7-16-6-3-4-8-18(16)19/h3-14,23,28H,15H2,1-2H3,(H,33,34)/t23-,28-/m0/s1
InChIKeyLMCSIUDRHGHRLQ-FIPFOOKPSA-N
XLogP6.56
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.42
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
(5R,10bR)-9-bromo-5-(5-bromo-2-methoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98127801
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-[2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-2,3-dimethoxybenzoic acid
CID 3586605
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
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5R,10bS)-5-(5-bromo-2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837969
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
2-[(5R,10bR)-9-chloro-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136877932
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
5-(5-bromo-2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3334376

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4cccc5ccccc45)=NN32)c(C(=O)O)c1OC.
What is the InChIKey of 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?
The InChIKey is LMCSIUDRHGHRLQ-FIPFOOKPSA-N. The full InChI is InChI=1S/C29H23BrN2O5/c1-35-25-13-11-20(26(29(33)34)27(25)36-2)28-32-23(21-14-17(30)10-12-24(21)37-28)15-22(31-32)19-9-5-7-16-6-3-4-8-18(16)19/h3-14,23,28H,15H2,1-2H3,(H,33,34)/t23-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.42 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98309883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).