[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol

C19H21F2N7O2 — CID 58204797

IUPAC[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1nc(CO)nc1-c1cn2c(n1)-c1cnc(N3CC(F)(F)C3)cc1OCC2
InChIInChI=1S/C19H21F2N7O2/c1-11(2)28-18(24-15(8-29)25-28)13-7-26-3-4-30-14-5-16(27-9-19(20,21)10-27)22-6-12(14)17(26)23-13/h5-7,11,29H,3-4,8-10H2,1-2H3
InChIKeyFMGDFTULYHJMIN-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.12
Rot. Bonds4

About [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 58204797) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID58204797
Molecular FormulaC19H21F2N7O2
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1nc(CO)nc1-c1cn2c(n1)-c1cnc(N3CC(F)(F)C3)cc1OCC2
InChIInChI=1S/C19H21F2N7O2/c1-11(2)28-18(24-15(8-29)25-28)13-7-26-3-4-30-14-5-16(27-9-19(20,21)10-27)22-6-12(14)17(26)23-13/h5-7,11,29H,3-4,8-10H2,1-2H3
InChIKeyFMGDFTULYHJMIN-UHFFFAOYSA-N
XLogP2.12
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R)-3-hydroxy-1-[4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]pyrrolidine-2-carboxylic acid
CID 140704013
12-chloro-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 88932553
2-[4-[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperazin-1-yl]acetic acid
CID 58205019
2-methyl-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanoic acid
CID 67050650
[1-[4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]piperidin-4-yl]methanol
CID 67065825
5-[2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrimidin-2-amine
CID 58205022
2-[4-[2-(5-amino-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]ethanol
CID 58204343
tert-butyl 4-[2-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]piperidine-1-carboxylate
CID 58204849
(2S)-2-[[4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-yl]oxy]propanamide
CID 58205017
2-[4-[[9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-10-yl]sulfonyl]piperidin-1-yl]-2-methylpropan-1-ol
CID 66558598
2-[2-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]imidazol-1-yl]ethanol
CID 58204425
1-hydroxy-3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propan-2-one
CID 58204935

Frequently Asked Questions

What is the IUPAC name of [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 58204797) is [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1nc(CO)nc1-c1cn2c(n1)-c1cnc(N3CC(F)(F)C3)cc1OCC2.
What is the InChIKey of [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is FMGDFTULYHJMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c1-11(2)28-18(24-15(8-29)25-28)13-7-26-3-4-30-14-5-16(27-9-19(20,21)10-27)22-6-12(14)17(26)23-13/h5-7,11,29H,3-4,8-10H2,1-2H3.
What are the key properties of [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 417.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[12-(3,3-difluoroazetidin-1-yl)-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-4-yl]-1-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 58204797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).