(6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C21H19F3N2O3 — CID 75529121

About (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529121) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

Molecular Properties

• Compound Name: (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• PubChem CID: 75529121
• Molecular Formula: C21H19F3N2O3
• Molecular Weight: 404.39 g/mol
• Exact Mass: 404.13
• IUPAC Name: (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
• SMILES: Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C21H19F3N2O3/c1-13-2-3-15-11-25(9-8-17-12-29-20(28)26(17)18(15)10-13)19(27)14-4-6-16(7-5-14)21(22,23)24/h2-7,10,17H,8-9,11-12H2,1H3/t17-/m0/s1
• InChIKey: FHIOIMHEWSBFKY-KRWDZBQOSA-N
• XLogP: 4.39
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.39
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The IUPAC name of (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529121) is (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one.

What is the SMILES notation for (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The canonical SMILES for (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C(=O)c1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

The InChIKey is FHIOIMHEWSBFKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-13-2-3-15-11-25(9-8-17-12-29-20(28)26(17)18(15)10-13)19(27)14-4-6-16(7-5-14)21(22,23)24/h2-7,10,17H,8-9,11-12H2,1H3/t17-/m0/s1.

What are the key properties of (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?

(6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one has a molecular weight of 404.39 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-14-methyl-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is sourced from PubChem (CID 75529121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).