11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H12F3N5O3 — CID 66508704

IUPAC11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12F3N5O3/c19-18(20,21)16-23-17-22-8-11-12(26(17)24-16)3-4-25(15(11)27)9-10-1-2-13-14(7-10)29-6-5-28-13/h1-4,7-8H,5-6,9H2
InChIKeyHGVFBOUHFHIQMT-UHFFFAOYSA-N
MW403.32 g/mol
LogP2.28
Rot. Bonds2

About 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66508704) has the molecular formula C18H12F3N5O3 and a molecular weight of 403.32 g/mol. Its IUPAC name is 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66508704
Molecular FormulaC18H12F3N5O3
Molecular Weight403.32 g/mol
Exact Mass403.09
IUPAC Name11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H12F3N5O3/c19-18(20,21)16-23-17-22-8-11-12(26(17)24-16)3-4-25(15(11)27)9-10-1-2-13-14(7-10)29-6-5-28-13/h1-4,7-8H,5-6,9H2
InChIKeyHGVFBOUHFHIQMT-UHFFFAOYSA-N
XLogP2.28
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-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

11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501885
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501909
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethylsulfanyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501894
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508694
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501632
11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methyl-5-phenyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66507304
11-[(2-chlorophenyl)methyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502042
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508600
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-methoxypropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508980
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-11-(3-methoxypropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502066
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501858
11-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502011

Frequently Asked Questions

What is the IUPAC name of 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66508704) is 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-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-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is HGVFBOUHFHIQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3/c19-18(20,21)16-23-17-22-8-11-12(26(17)24-16)3-4-25(15(11)27)9-10-1-2-13-14(7-10)29-6-5-28-13/h1-4,7-8H,5-6,9H2.
What are the key properties of 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-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 403.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(trifluoromethyl)-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 66508704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).