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

C24H15ClF3N5O3 — CID 66502023

About 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

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 (PubChem CID 66502023) has the molecular formula C24H15ClF3N5O3 and a molecular weight of 513.86 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 66502023
• Molecular Formula: C24H15ClF3N5O3
• Molecular Weight: 513.86 g/mol
• Exact Mass: 513.08
• IUPAC Name: 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
• SMILES: O=c1c2cnc3nc(-c4ccc5c(c4)OCCCO5)nn3c2ccn1-c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C24H15ClF3N5O3/c25-17-11-14(3-4-16(17)24(26,27)28)32-7-6-18-15(22(32)34)12-29-23-30-21(31-33(18)23)13-2-5-19-20(10-13)36-9-1-8-35-19/h2-7,10-12H,1,8-9H2
• InChIKey: JXCCTWMKPHUKIS-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 83.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.86
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=c1c2cnc3nc(-c4ccc5c(c4)OCCCO5)nn3c2ccn1-c1ccc(C(F)(F)F)c(Cl)c1.

What is the InChIKey of 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?

The InChIKey is JXCCTWMKPHUKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N5O3/c25-17-11-14(3-4-16(17)24(26,27)28)32-7-6-18-15(22(32)34)12-29-23-30-21(31-33(18)23)13-2-5-19-20(10-13)36-9-1-8-35-19/h2-7,10-12H,1,8-9H2.

What are the key properties of 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?

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 has a molecular weight of 513.86 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 66502023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).