6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid

C21H16FN3O4 — CID 11741278

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid
SMILESCC1=NOc2c(N3CCc4ccccc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H16FN3O4/c1-11-23-29-20-17-14(19(26)15(21(27)28)10-25(11)17)8-16(22)18(20)24-7-6-12-4-2-3-5-13(12)9-24/h2-5,8,10H,6-7,9H2,1H3,(H,27,28)
InChIKeyHUORKBIPIBQUGL-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.98
Rot. Bonds2

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid

6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid (PubChem CID 11741278) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid
PubChem CID11741278
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid
SMILESCC1=NOc2c(N3CCc4ccccc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H16FN3O4/c1-11-23-29-20-17-14(19(26)15(21(27)28)10-25(11)17)8-16(22)18(20)24-7-6-12-4-2-3-5-13(12)9-24/h2-5,8,10H,6-7,9H2,1H3,(H,27,28)
InChIKeyHUORKBIPIBQUGL-UHFFFAOYSA-N
XLogP2.98
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid with MolForge

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Related Compounds

7-fluoro-2-methyl-10-oxo-6-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 139633267
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3,5-difluorobenzoic acid
CID 63077022
6,8-difluoro-4-oxo-1-phenyl-7-piperidin-1-ylquinoline-3-carboxylic acid
CID 21290567
7-(5-chloro-1,3-dihydroisoindol-2-yl)-6,8-difluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 14795837
7-fluoro-2-methyl-6-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 139633306
(11S)-16-cyclopropyl-22-fluoro-12,19-dioxo-2,13,16-triazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(22),4,6,8,14,17,20-heptaene-18-carboxylic acid
CID 23650271
(2S)-7-fluoro-3-hydroxy-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 170454874
14-(3-aminopyrrolidin-1-yl)-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
CID 10365443
14-[(3S)-3-aminopyrrolidin-1-yl]-15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid
CID 10252167
5-amino-11-fluoro-10-(4-methylpiperidin-1-yl)-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylic acid
CID 134346937
7-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14795802
7-fluoro-6-(3-methoxyiminopyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 74950864

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid (CID 11741278) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid is CC1=NOc2c(N3CCc4ccccc4C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid?
The InChIKey is HUORKBIPIBQUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-11-23-29-20-17-14(19(26)15(21(27)28)10-25(11)17)8-16(22)18(20)24-7-6-12-4-2-3-5-13(12)9-24/h2-5,8,10H,6-7,9H2,1H3,(H,27,28).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid has a molecular weight of 393.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 11741278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).