6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

C23H23FNO3+ — CID 7730460

IUPAC6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](CCc1cccc(F)c1)CO2
InChIInChI=1S/C23H22FNO3/c1-14-21-16(11-20-18-6-3-7-19(18)23(26)28-22(14)20)12-25(13-27-21)9-8-15-4-2-5-17(24)10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3/p+1
InChIKeyPQHAQELSOJBJKD-UHFFFAOYSA-O
MW380.44 g/mol
LogP2.71
Rot. Bonds3

About 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one

6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (PubChem CID 7730460) has the molecular formula C23H23FNO3+ and a molecular weight of 380.44 g/mol. Its IUPAC name is 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.

Molecular Properties

Compound Name6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
PubChem CID7730460
Molecular FormulaC23H23FNO3+
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
SMILESCc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](CCc1cccc(F)c1)CO2
InChIInChI=1S/C23H22FNO3/c1-14-21-16(11-20-18-6-3-7-19(18)23(26)28-22(14)20)12-25(13-27-21)9-8-15-4-2-5-17(24)10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3/p+1
InChIKeyPQHAQELSOJBJKD-UHFFFAOYSA-O
XLogP2.71
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-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-methyl-10-[[(2S)-oxolan-2-yl]methyl]-2,3,4,9,10,11-hexahydro-1H-isochromeno[4,3-g][1,3]benzoxazin-10-ium-5-one
CID 7647856
8-chloro-4-(2-phenylethyl)-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1,7,9,11(15)-tetraen-16-one
CID 2006410
12-chloro-3-[(3-methoxyphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2040775
12-chloro-3-[(4-methylphenyl)methyl]-3,4,7,8,9,10-hexahydro-2H-isochromeno[3,4-f][1,3]benzoxazin-3-ium-6-one
CID 2014073
10-[(4-chlorophenyl)methyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 3847450
2-methyl-6-(pyridin-2-ylmethyl)-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 4896897
methyl 2-[3-[(3-methoxyphenyl)methyl]-6,10-dimethyl-8-oxo-3,4-dihydro-2H-pyrano[3,2-g][1,3]benzoxazin-3-ium-7-yl]acetate
CID 7274530
4-[[3-(trifluoromethyl)phenyl]methyl]-6,17-dioxa-4-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8,11(15)-tetraen-16-one
CID 2013226
6-(2,4-dichlorophenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 5112531
10-[2-chloro-5-(trifluoromethyl)phenyl]-7-methyl-1,2,3,4,9,11-hexahydroisochromeno[4,3-g][1,3]benzoxazin-5-one
CID 4610221
6-(3-chloro-4-methoxyphenyl)-2-methyl-4,17-dioxa-6-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one
CID 3697102
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The IUPAC name of 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one (CID 7730460) is 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one.
What is the SMILES notation for 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The canonical SMILES for 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is Cc1c2c(cc3c4c(c(=O)oc13)CCC4)C[NH+](CCc1cccc(F)c1)CO2.
What is the InChIKey of 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
The InChIKey is PQHAQELSOJBJKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FNO3/c1-14-21-16(11-20-18-6-3-7-19(18)23(26)28-22(14)20)12-25(13-27-21)9-8-15-4-2-5-17(24)10-15/h2,4-5,10-11H,3,6-9,12-13H2,1H3/p+1.
What are the key properties of 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one?
6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one has a molecular weight of 380.44 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluorophenyl)ethyl]-2-methyl-4,17-dioxa-6-azoniatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,8,11(15)-tetraen-16-one is sourced from PubChem (CID 7730460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).