(6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C9H8ClF2N3O — CID 126569317

IUPAC(6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFC1(F)C[C@@H]2COc3cnc(Cl)nc3N2C1
InChIInChI=1S/C9H8ClF2N3O/c10-8-13-2-6-7(14-8)15-4-9(11,12)1-5(15)3-16-6/h2,5H,1,3-4H2/t5-/m1/s1
InChIKeyVHCUJKHGTPPQFS-RXMQYKEDSA-N
MW247.63 g/mol
LogP1.74
Rot. Bonds

About (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

(6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 126569317) has the molecular formula C9H8ClF2N3O and a molecular weight of 247.63 g/mol. Its IUPAC name is (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
PubChem CID126569317
Molecular FormulaC9H8ClF2N3O
Molecular Weight247.63 g/mol
Exact Mass247.03
IUPAC Name(6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
SMILESFC1(F)C[C@@H]2COc3cnc(Cl)nc3N2C1
InChIInChI=1S/C9H8ClF2N3O/c10-8-13-2-6-7(14-8)15-4-9(11,12)1-5(15)3-16-6/h2,5H,1,3-4H2/t5-/m1/s1
InChIKeyVHCUJKHGTPPQFS-RXMQYKEDSA-N
XLogP1.74
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.63
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyrimidine
CID 21309645
5-[(1-Methylpyrrolidin-2-yl)methoxy]pyrimidine
CID 21851813
2-Chloro-8-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118054988
2-Chloro-8-methyl-7-(2,2,2-trifluoroethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246171
2-Chloro-8-methyl-7-(trifluoromethyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246179
(6S)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 118246281
2-Chloro-7-(3,3-difluorocyclobutyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246375
2-Chloro-8-methyl-7-[1-(trifluoromethyl)cyclopropyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246381
2-chloro-1',1'-difluoro-8-methylspiro[6H-pyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]
CID 118246394
12-Chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 118246399
2-Chloro-1',1'-difluorospiro[6,8-dihydropyrimido[5,4-b][1,4]oxazine-7,3'-cyclobutane]
CID 118246423
2-chloro-8-(2,2,2-trifluoroethyl)spiro[6H-pyrimido[5,4-b][1,4]oxazine-7,4'-oxane]
CID 118246439

Frequently Asked Questions

What is the IUPAC name of (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The IUPAC name of (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 126569317) is (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.
What is the SMILES notation for (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The canonical SMILES for (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is FC1(F)C[C@@H]2COc3cnc(Cl)nc3N2C1.
What is the InChIKey of (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
The InChIKey is VHCUJKHGTPPQFS-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H8ClF2N3O/c10-8-13-2-6-7(14-8)15-4-9(11,12)1-5(15)3-16-6/h2,5H,1,3-4H2/t5-/m1/s1.
What are the key properties of (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?
(6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 247.63 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-12-chloro-4,4-difluoro-8-oxa-2,11,13-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 126569317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).