(2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid

C12H12F2N4O3 — CID 177206668

IUPAC(2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid
SMILESNC1=Nc2cnc(C(=O)O)cc2[C@@H]2COC[C@@H](C(F)F)N12
InChIInChI=1S/C12H12F2N4O3/c13-10(14)9-4-21-3-8-5-1-6(11(19)20)16-2-7(5)17-12(15)18(8)9/h1-2,8-10H,3-4H2,(H2,15,17)(H,19,20)/t8-,9-/m0/s1
InChIKeyCBHBVUQVIDFCJX-IUCAKERBSA-N
MW298.25 g/mol
LogP0.75
Rot. Bonds2

About (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid

(2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid (PubChem CID 177206668) has the molecular formula C12H12F2N4O3 and a molecular weight of 298.25 g/mol. Its IUPAC name is (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid
PubChem CID177206668
Molecular FormulaC12H12F2N4O3
Molecular Weight298.25 g/mol
Exact Mass298.09
IUPAC Name(2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid
SMILESNC1=Nc2cnc(C(=O)O)cc2[C@@H]2COC[C@@H](C(F)F)N12
InChIInChI=1S/C12H12F2N4O3/c13-10(14)9-4-21-3-8-5-1-6(11(19)20)16-2-7(5)17-12(15)18(8)9/h1-2,8-10H,3-4H2,(H2,15,17)(H,19,20)/t8-,9-/m0/s1
InChIKeyCBHBVUQVIDFCJX-IUCAKERBSA-N
XLogP0.75
TPSA101.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid 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

cesium;8-amino-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carbonyl chloride;carbanide
CID 177206627
1-(2,2,2-trifluoroethyl)-1,3-dihydrofuro[3,4-c]pyridine-6-carboxylic acid
CID 154021337
methyl (11bS)-6-amino-1,3,4,11b-tetrahydro-[1,4]oxazino[4,3-c]quinazoline-10-carboxylate
CID 177206710
5-(3-fluorooxetan-3-yl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxypyridine-2-carboxylic acid
CID 90214950
4-(difluoromethyl)-5-methylpyridine-2-carboxylic acid
CID 118852266
(7-amino-4,4-difluoro-6,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-12-yl)-piperidin-1-ylmethanone;2-(difluoromethoxy)-6-methylpyridine
CID 177207321
4-amino-5-fluoropyridine-2-carboxylic acid
CID 121230968
2-amino-5-(oxetan-3-ylsulfanyl)pyridine-4-carboxylic acid
CID 130479598
1-[(3R,5S)-3-(2-chloro-4-pyridinyl)-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 177307163
7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136688006
5-cyclopropyl-4-(1,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 175494363
4-(difluoromethoxy)-5-fluoropyridine-2-carboxylic acid
CID 121228470

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid?
The IUPAC name of (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid (CID 177206668) is (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid.
What is the SMILES notation for (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid?
The canonical SMILES for (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid is NC1=Nc2cnc(C(=O)O)cc2[C@@H]2COC[C@@H](C(F)F)N12.
What is the InChIKey of (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid?
The InChIKey is CBHBVUQVIDFCJX-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12F2N4O3/c13-10(14)9-4-21-3-8-5-1-6(11(19)20)16-2-7(5)17-12(15)18(8)9/h1-2,8-10H,3-4H2,(H2,15,17)(H,19,20)/t8-,9-/m0/s1.
What are the key properties of (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid?
(2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid has a molecular weight of 298.25 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-8-amino-6-(difluoromethyl)-4-oxa-7,9,12-triazatricyclo[8.4.0.02,7]tetradeca-1(14),8,10,12-tetraene-13-carboxylic acid is sourced from PubChem (CID 177206668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).