7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one

C22H26FN3O3 — CID 172981703

IUPAC7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one
SMILESCOc1c(N2C[C@H]3CCCC[C@H]3C2)c(F)cc2c(=O)c(/C=N/O)cn(C3CC3)c12
InChIInChI=1S/C22H26FN3O3/c1-29-22-19-17(21(27)15(9-24-28)12-26(19)16-6-7-16)8-18(23)20(22)25-10-13-4-2-3-5-14(13)11-25/h8-9,12-14,16,28H,2-7,10-11H2,1H3/b24-9+/t13-,14+
InChIKeyXOUMWJZUDCTDEL-RGVMTDOTSA-N
MW399.47 g/mol
LogP3.92
Rot. Bonds4

About 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one

7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one (PubChem CID 172981703) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one.

Molecular Properties

Compound Name7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one
PubChem CID172981703
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one
SMILESCOc1c(N2C[C@H]3CCCC[C@H]3C2)c(F)cc2c(=O)c(/C=N/O)cn(C3CC3)c12
InChIInChI=1S/C22H26FN3O3/c1-29-22-19-17(21(27)15(9-24-28)12-26(19)16-6-7-16)8-18(23)20(22)25-10-13-4-2-3-5-14(13)11-25/h8-9,12-14,16,28H,2-7,10-11H2,1H3/b24-9+/t13-,14+
InChIKeyXOUMWJZUDCTDEL-RGVMTDOTSA-N
XLogP3.92
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one 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

7-(4-carboxy-3,5-dimethylpiperidin-1-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 151154897
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
1-cyclopropyl-6-fluoro-8-methoxy-7-(1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 167994020
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
potassium 7-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71464889
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]-8-methoxyquinolin-4-one
CID 175168735
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 156699670
1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carbaldehyde
CID 89425117
[7-[(4aS,7aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyl]oxidanium
CID 163960103
7-[(3S,4S)-4-amino-3-methylpiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69019025
7-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143715301

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one?
The IUPAC name of 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one (CID 172981703) is 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one.
What is the SMILES notation for 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one?
The canonical SMILES for 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one is COc1c(N2C[C@H]3CCCC[C@H]3C2)c(F)cc2c(=O)c(/C=N/O)cn(C3CC3)c12.
What is the InChIKey of 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one?
The InChIKey is XOUMWJZUDCTDEL-RGVMTDOTSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-29-22-19-17(21(27)15(9-24-28)12-26(19)16-6-7-16)8-18(23)20(22)25-10-13-4-2-3-5-14(13)11-25/h8-9,12-14,16,28H,2-7,10-11H2,1H3/b24-9+/t13-,14+.
What are the key properties of 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one?
7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one has a molecular weight of 399.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1-cyclopropyl-6-fluoro-3-[(E)-hydroxyiminomethyl]-8-methoxyquinolin-4-one is sourced from PubChem (CID 172981703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).