(9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

C16H18F2N4O2 — CID 155220425

IUPAC(9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCCC(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H18F2N4O2/c1-9-3-2-4-13(23)11-7-10(5-6-19-11)14-12(21-15(9)24)8-20-22(14)16(17)18/h5-9,13,16,23H,2-4H2,1H3,(H,21,24)/t9-,13?/m1/s1
InChIKeyIHFZRHIJVDAJSQ-CGCSKFHYSA-N
MW336.34 g/mol
LogP3.13
Rot. Bonds1

About (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one

(9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (PubChem CID 155220425) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.

Molecular Properties

Compound Name(9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
PubChem CID155220425
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name(9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
SMILESC[C@@H]1CCCC(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O
InChIInChI=1S/C16H18F2N4O2/c1-9-3-2-4-13(23)11-7-10(5-6-19-11)14-12(21-15(9)24)8-20-22(14)16(17)18/h5-9,13,16,23H,2-4H2,1H3,(H,21,24)/t9-,13?/m1/s1
InChIKeyIHFZRHIJVDAJSQ-CGCSKFHYSA-N
XLogP3.13
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The IUPAC name of (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one (CID 155220425) is (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one.
What is the SMILES notation for (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The canonical SMILES for (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is C[C@@H]1CCCC(O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O.
What is the InChIKey of (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
The InChIKey is IHFZRHIJVDAJSQ-CGCSKFHYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-9-3-2-4-13(23)11-7-10(5-6-19-11)14-12(21-15(9)24)8-20-22(14)16(17)18/h5-9,13,16,23H,2-4H2,1H3,(H,21,24)/t9-,13?/m1/s1.
What are the key properties of (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one?
(9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one has a molecular weight of 336.34 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-3-(difluoromethyl)-13-hydroxy-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one is sourced from PubChem (CID 155220425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).