5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one

C19H23F3N2O2 — CID 167172784

IUPAC5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one
SMILESC=CC(=O)CCC1CCN2c3ncc(C(F)(F)F)cc3OC(C)C[C@H]2C1
InChIInChI=1S/C19H23F3N2O2/c1-3-16(25)5-4-13-6-7-24-15(9-13)8-12(2)26-17-10-14(19(20,21)22)11-23-18(17)24/h3,10-13,15H,1,4-9H2,2H3/t12?,13?,15-/m0/s1
InChIKeyNNQBNMXFKFPWHW-PIMMBPRGSA-N
MW368.40 g/mol
LogP4.39
Rot. Bonds4

About 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one

5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one (PubChem CID 167172784) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one.

Molecular Properties

Compound Name5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one
PubChem CID167172784
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one
SMILESC=CC(=O)CCC1CCN2c3ncc(C(F)(F)F)cc3OC(C)C[C@H]2C1
InChIInChI=1S/C19H23F3N2O2/c1-3-16(25)5-4-13-6-7-24-15(9-13)8-12(2)26-17-10-14(19(20,21)22)11-23-18(17)24/h3,10-13,15H,1,4-9H2,2H3/t12?,13?,15-/m0/s1
InChIKeyNNQBNMXFKFPWHW-PIMMBPRGSA-N
XLogP4.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one with MolForge

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Related Compounds

1-[9-methyl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172894
(9R,11R)-9-methyl-13-propan-2-yl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173172
1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594
1-[(6aR)-5-hydroxy-3-(trifluoromethyl)-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridin-8-yl]prop-2-en-1-one
CID 167172778
1-[(11R)-5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172787
5-(1-iodopiperidin-4-yl)pent-1-en-3-one
CID 155188963
tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate
CID 167192601
5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173548
1-[4-methyl-1-[3-propan-2-yl-5-(trifluoromethyl)-2-pyridinyl]piperidin-2-yl]ethanone
CID 167173550
5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447
1-[(9S)-8-hydroxy-8-methyl-5-(trifluoromethyl)-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-trien-11-yl]prop-2-en-1-one
CID 167172770
N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154865404

Frequently Asked Questions

What is the IUPAC name of 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one?
The IUPAC name of 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one (CID 167172784) is 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one.
What is the SMILES notation for 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one?
The canonical SMILES for 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one is C=CC(=O)CCC1CCN2c3ncc(C(F)(F)F)cc3OC(C)C[C@H]2C1.
What is the InChIKey of 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one?
The InChIKey is NNQBNMXFKFPWHW-PIMMBPRGSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-3-16(25)5-4-13-6-7-24-15(9-13)8-12(2)26-17-10-14(19(20,21)22)11-23-18(17)24/h3,10-13,15H,1,4-9H2,2H3/t12?,13?,15-/m0/s1.
What are the key properties of 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one?
5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one has a molecular weight of 368.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11R)-9-methyl-5-(trifluoromethyl)-8-oxa-1,3-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]pent-1-en-3-one is sourced from PubChem (CID 167172784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).