4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C24H16F3N5O4 — CID 66502085

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4ccc5c(c4)OCCCO5)nn3c2ccn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H16F3N5O4/c25-24(26,27)36-16-4-1-3-15(12-16)31-8-7-18-17(22(31)33)13-28-23-29-21(30-32(18)23)14-5-6-19-20(11-14)35-10-2-9-34-19/h1,3-8,11-13H,2,9-10H2
InChIKeyXBPWTXMWOOIVAP-UHFFFAOYSA-N
MW495.42 g/mol
LogP4.16
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66502085) has the molecular formula C24H16F3N5O4 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66502085
Molecular FormulaC24H16F3N5O4
Molecular Weight495.42 g/mol
Exact Mass495.12
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4ccc5c(c4)OCCCO5)nn3c2ccn1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C24H16F3N5O4/c25-24(26,27)36-16-4-1-3-15(12-16)31-8-7-18-17(22(31)33)13-28-23-29-21(30-32(18)23)14-5-6-19-20(11-14)35-10-2-9-34-19/h1,3-8,11-13H,2,9-10H2
InChIKeyXBPWTXMWOOIVAP-UHFFFAOYSA-N
XLogP4.16
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.42
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-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-chloro-4-(trifluoromethyl)phenyl]-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 66502023
11-(3,4-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508665
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-naphthalen-1-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502469
11-(3,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508858
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(2-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508570
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
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502460
11-(2,4-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508540
11-(2,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508952
11-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508886
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-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 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66502085) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-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 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-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 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(-c4ccc5c(c4)OCCCO5)nn3c2ccn1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is XBPWTXMWOOIVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O4/c25-24(26,27)36-16-4-1-3-15(12-16)31-8-7-18-17(22(31)33)13-28-23-29-21(30-32(18)23)14-5-6-19-20(11-14)35-10-2-9-34-19/h1,3-8,11-13H,2,9-10H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-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 495.42 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-[3-(trifluoromethoxy)phenyl]-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 66502085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).