4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid

C21H22N2O5 — CID 154994716

IUPAC4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid
SMILESCOc1c(C(=O)N2CCCC2)ccc2c1OCCN2c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-27-18-16(20(24)22-10-2-3-11-22)8-9-17-19(18)28-13-12-23(17)15-6-4-14(5-7-15)21(25)26/h4-9H,2-3,10-13H2,1H3,(H,25,26)
InChIKeyRVUWAHPKKOUJLI-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.16
Rot. Bonds4

About 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid

4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid (PubChem CID 154994716) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid
PubChem CID154994716
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid
SMILESCOc1c(C(=O)N2CCCC2)ccc2c1OCCN2c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-27-18-16(20(24)22-10-2-3-11-22)8-9-17-19(18)28-13-12-23(17)15-6-4-14(5-7-15)21(25)26/h4-9H,2-3,10-13H2,1H3,(H,25,26)
InChIKeyRVUWAHPKKOUJLI-UHFFFAOYSA-N
XLogP3.16
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic 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

methyl 4-[8-cyclopropyl-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154984000
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
(2Z)-4-[8-chloro-7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(methylhydrazinylidene)pyridine-1-carbaldehyde
CID 167390566
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
methyl 3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 154994557
7-[8-methoxy-7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 167390524
4-[1-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1λ4,4-benzothiazin-4-yl]benzoic acid
CID 154994986
4-[7-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methoxybenzamide
CID 154642524
methyl 3-[3-[7-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]propanoate
CID 163851010
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(4-bromo-2,3-dimethoxyphenyl)-morpholin-4-ylmethanone
CID 66800644
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580

Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid?
The IUPAC name of 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid (CID 154994716) is 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid.
What is the SMILES notation for 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid?
The canonical SMILES for 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid is COc1c(C(=O)N2CCCC2)ccc2c1OCCN2c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid?
The InChIKey is RVUWAHPKKOUJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-18-16(20(24)22-10-2-3-11-22)8-9-17-19(18)28-13-12-23(17)15-6-4-14(5-7-15)21(25)26/h4-9H,2-3,10-13H2,1H3,(H,25,26).
What are the key properties of 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid?
4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-7-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]benzoic acid is sourced from PubChem (CID 154994716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).