(6S)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

C21H19F3N2O4 — CID 75529178

IUPAC(6S)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC[C@H]1COC(=O)N21
InChIInChI=1S/C21H19F3N2O4/c1-29-17-6-7-18-14(10-17)11-25(9-8-16-12-30-20(28)26(16)18)19(27)13-2-4-15(5-3-13)21(22,23)24/h2-7,10,16H,8-9,11-12H2,1H3/t16-/m0/s1
InChIKeyLUFFJTUBHJDJBQ-INIZCTEOSA-N
MW420.39 g/mol
LogP4.09
Rot. Bonds2

About (6S)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one

(6S)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (PubChem CID 75529178) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is (6S)-13-methoxy-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)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
PubChem CID75529178
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name(6S)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
SMILESCOc1ccc2c(c1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC[C@H]1COC(=O)N21
InChIInChI=1S/C21H19F3N2O4/c1-29-17-6-7-18-14(10-17)11-25(9-8-16-12-30-20(28)26(16)18)19(27)13-2-4-15(5-3-13)21(22,23)24/h2-7,10,16H,8-9,11-12H2,1H3/t16-/m0/s1
InChIKeyLUFFJTUBHJDJBQ-INIZCTEOSA-N
XLogP4.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-13-methoxy-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)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one (CID 75529178) is (6S)-13-methoxy-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)-13-methoxy-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)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one is COc1ccc2c(c1)CN(C(=O)c1ccc(C(F)(F)F)cc1)CC[C@H]1COC(=O)N21.
What is the InChIKey of (6S)-13-methoxy-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 LUFFJTUBHJDJBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-29-17-6-7-18-14(10-17)11-25(9-8-16-12-30-20(28)26(16)18)19(27)13-2-4-15(5-3-13)21(22,23)24/h2-7,10,16H,8-9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (6S)-13-methoxy-9-[4-(trifluoromethyl)benzoyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one?
(6S)-13-methoxy-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 420.39 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-13-methoxy-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 75529178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).