11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H16FN5O — CID 66496444

IUPAC11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(C(C)c4ccc(F)cc4)ccc3n2n1
InChIInChI=1S/C18H16FN5O/c1-10-16-15(24-18(20-10)21-12(3)22-24)8-9-23(17(16)25)11(2)13-4-6-14(19)7-5-13/h4-9,11H,1-3H3
InChIKeyKJEXTFJBJWKBTH-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.80
Rot. Bonds2

About 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496444) has the molecular formula C18H16FN5O and a molecular weight of 337.36 g/mol. Its IUPAC name is 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496444
Molecular FormulaC18H16FN5O
Molecular Weight337.36 g/mol
Exact Mass337.13
IUPAC Name11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nc2nc(C)c3c(=O)n(C(C)c4ccc(F)cc4)ccc3n2n1
InChIInChI=1S/C18H16FN5O/c1-10-16-15(24-18(20-10)21-12(3)22-24)8-9-23(17(16)25)11(2)13-4-6-14(19)7-5-13/h4-9,11H,1-3H3
InChIKeyKJEXTFJBJWKBTH-UHFFFAOYSA-N
XLogP2.80
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4,8-dimethyl-11-(2-sulfanylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496447
11-(2,4-dimethylphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496483
11-(4-ethoxyphenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496415
methyl 7-[1-(4-methoxyphenyl)ethyl]-1,3-dimethyl-8-oxo-2,7-naphthyridine-4-carboxylate
CID 66498661
11-butyl-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496356
3-amino-1-[(1R)-1-(4-fluorophenyl)ethyl]pyridin-2-one;1-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridin-2-one
CID 162174557
1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 18292120
4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71120429
11-(3-methoxyphenyl)-8-methyl-4-methylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496344
2-[1-[1-(4-fluorophenyl)ethyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 126659830
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271003
1-[1-(4-fluorophenyl)ethyl]-3-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
CID 58217988

Frequently Asked Questions

What is the IUPAC name of 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496444) is 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nc2nc(C)c3c(=O)n(C(C)c4ccc(F)cc4)ccc3n2n1.
What is the InChIKey of 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is KJEXTFJBJWKBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O/c1-10-16-15(24-18(20-10)21-12(3)22-24)8-9-23(17(16)25)11(2)13-4-6-14(19)7-5-13/h4-9,11H,1-3H3.
What are the key properties of 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 337.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(4-fluorophenyl)ethyl]-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).