5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

C17H21F2N3O2 — CID 162799947

IUPAC5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2OC2CN(C3CCC(F)(F)CC3)CC21
InChIInChI=1S/C17H21F2N3O2/c1-21-13-9-22(11-4-6-17(18,19)7-5-11)10-14(13)24-15-12(16(21)23)3-2-8-20-15/h2-3,8,11,13-14H,4-7,9-10H2,1H3
InChIKeyWSZPDSKNIYKTDN-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.18
Rot. Bonds1

About 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one

5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (PubChem CID 162799947) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.

Molecular Properties

Compound Name5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
PubChem CID162799947
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Name5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
SMILESCN1C(=O)c2cccnc2OC2CN(C3CCC(F)(F)CC3)CC21
InChIInChI=1S/C17H21F2N3O2/c1-21-13-9-22(11-4-6-17(18,19)7-5-11)10-14(13)24-15-12(16(21)23)3-2-8-20-15/h2-3,8,11,13-14H,4-7,9-10H2,1H3
InChIKeyWSZPDSKNIYKTDN-UHFFFAOYSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one with MolForge

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Related Compounds

(3S,7R)-5-cyclopentyl-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 125418523
8-methyl-5-propan-2-yl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799260
2-(4,4-difluorocyclohexyl)-8-fluoro-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162813071
8-methyl-5-(3-methylbutyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799977
8-methyl-5-(thiophen-2-ylmethyl)-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one
CID 162799693
2-(1-acetylpiperidin-4-yl)-8-(2,4-difluorophenyl)-4-methyl-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 163073950
2-(2-chloroethyl)-4-cyclohexyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;hydrochloride
CID 21271482
1-(4,4-difluorocyclohexyl)-6-[(3-methyl-2-pyridinyl)methyl]-5H-pyrazolo[5,4-b]pyridin-4-one
CID 159162308
2-(furan-2-yl)-3-methyl-1,2-dihydropyrido[2,3-d]pyrimidin-4-one
CID 12903734
4-methyl-1'-(2-phenylethyl)spiro[3H-pyrido[3,2-f][1,4]oxazepine-2,4'-piperidine]-5-one
CID 54004122
4-[3-(4,4-difluorocyclohexyl)-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxamide
CID 162574246
but-2-enedioic acid;2-[2-(dimethylamino)ethyl]-4-propan-2-yl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 70352979

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The IUPAC name of 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one (CID 162799947) is 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one.
What is the SMILES notation for 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The canonical SMILES for 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is CN1C(=O)c2cccnc2OC2CN(C3CCC(F)(F)CC3)CC21.
What is the InChIKey of 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
The InChIKey is WSZPDSKNIYKTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-21-13-9-22(11-4-6-17(18,19)7-5-11)10-14(13)24-15-12(16(21)23)3-2-8-20-15/h2-3,8,11,13-14H,4-7,9-10H2,1H3.
What are the key properties of 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one?
5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one has a molecular weight of 337.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-difluorocyclohexyl)-8-methyl-2-oxa-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-one is sourced from PubChem (CID 162799947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).