(1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol

C20H23F2N3O2 — CID 118931178

IUPAC(1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol
SMILESO[C@@H](C[C@@H]1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N3O2/c21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13/h3-4,10-13,15,17,26H,1-2,5-9H2/t15-,17+/m1/s1
InChIKeyMKLNUMHFHTUKMM-WBVHZDCISA-N
MW375.42 g/mol
LogP3.97
Rot. Bonds5

About (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol

(1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol (PubChem CID 118931178) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol
PubChem CID118931178
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name(1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol
SMILESO[C@@H](C[C@@H]1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C20H23F2N3O2/c21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13/h3-4,10-13,15,17,26H,1-2,5-9H2/t15-,17+/m1/s1
InChIKeyMKLNUMHFHTUKMM-WBVHZDCISA-N
XLogP3.97
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol?
The IUPAC name of (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol (CID 118931178) is (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol.
What is the SMILES notation for (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol?
The canonical SMILES for (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol is O[C@@H](C[C@@H]1c2nc(OC3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.
What is the InChIKey of (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol?
The InChIKey is MKLNUMHFHTUKMM-WBVHZDCISA-N. The full InChI is InChI=1S/C20H23F2N3O2/c21-20(22)7-5-12(6-8-20)17(26)9-15-19-14(16-10-23-11-25(15)16)3-4-18(24-19)27-13-1-2-13/h3-4,10-13,15,17,26H,1-2,5-9H2/t15-,17+/m1/s1.
What are the key properties of (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol?
(1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol has a molecular weight of 375.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(7R)-10-cyclopropyloxy-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]-1-(4,4-difluorocyclohexyl)ethanol is sourced from PubChem (CID 118931178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).