5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H17FN6O3 — CID 66496789

IUPAC5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(CCCO)cnc32)c1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN6O3/c1-28-9-13-14(11-3-5-12(19)6-4-11)16-22-21-15-17(25(16)23-13)20-10-24(18(15)27)7-2-8-26/h3-6,10,26H,2,7-9H2,1H3
InChIKeyJDBGFVDEUAWIMQ-UHFFFAOYSA-N
MW384.37 g/mol
LogP1.17
Rot. Bonds6

About 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496789) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496789
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(CCCO)cnc32)c1-c1ccc(F)cc1
InChIInChI=1S/C18H17FN6O3/c1-28-9-13-14(11-3-5-12(19)6-4-11)16-22-21-15-17(25(16)23-13)20-10-24(18(15)27)7-2-8-26/h3-6,10,26H,2,7-9H2,1H3
InChIKeyJDBGFVDEUAWIMQ-UHFFFAOYSA-N
XLogP1.17
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4-ethyl-5-(4-fluorophenyl)-11-pentyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496993
5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496804
4-(methoxymethyl)-11-pentyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496568
4-[5-(4-chlorophenyl)-4-(methoxymethyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]butanoic acid
CID 66497183
11-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-(4-fluorophenyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496775
3-[4-ethyl-5-(4-fluorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
CID 66496994
5-(4-chlorophenyl)-11-[2-(dimethylamino)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66497213
5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66497088
4-ethyl-11-(3-methoxypropyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496720
4-ethyl-5-(4-fluorophenyl)-11-[(4-methylphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496907
11-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496505
11-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496524

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496789) is 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nn2c(nnc3c(=O)n(CCCO)cnc32)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is JDBGFVDEUAWIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c1-28-9-13-14(11-3-5-12(19)6-4-11)16-22-21-15-17(25(16)23-13)20-10-24(18(15)27)7-2-8-26/h3-6,10,26H,2,7-9H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 384.37 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).