10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene

C21H22FN5O — CID 146522029

IUPAC10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
SMILESCC(C)c1cc2nc3c(cnn3C3CCCCO3)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O/c1-13(2)18-11-16-20(26(18)15-8-6-14(22)7-9-15)25-17-12-23-27(21(17)24-16)19-5-3-4-10-28-19/h6-9,11-13,19H,3-5,10H2,1-2H3
InChIKeyNQRRNRYCRIXALS-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.73
Rot. Bonds3

About 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene

10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene (PubChem CID 146522029) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene.

Molecular Properties

Compound Name10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
PubChem CID146522029
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene
SMILESCC(C)c1cc2nc3c(cnn3C3CCCCO3)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C21H22FN5O/c1-13(2)18-11-16-20(26(18)15-8-6-14(22)7-9-15)25-17-12-23-27(21(17)24-16)19-5-3-4-10-28-19/h6-9,11-13,19H,3-5,10H2,1-2H3
InChIKeyNQRRNRYCRIXALS-UHFFFAOYSA-N
XLogP4.73
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene with MolForge

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Related Compounds

8-chloro-5-(4-fluorophenyl)-1-(oxan-2-yl)-6-propan-2-ylpyrazolo[4,3-g]isoquinoline
CID 156879937
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
5-bromo-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 118798481
6-bromo-5-fluoro-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 169212239
6-(3,5-dimethoxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 118893705
6-chloro-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-4-amine
CID 171066775
1-(oxan-2-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 131697629
1-[(2S)-oxan-2-yl]indazole
CID 124562379
N-[1-(3,4-difluorophenyl)ethyl]-6-[1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine
CID 135281162
1-(oxan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazolo[3,4-b]pyridine
CID 172739389
6-chloro-1-(oxan-2-yl)pyrazolo[4,5-b]pyridine
CID 121228968
6-bromo-1-[(2S)-oxan-2-yl]pyrazolo[4,5-b]pyridine
CID 124518404

Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
The IUPAC name of 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene (CID 146522029) is 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene.
What is the SMILES notation for 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
The canonical SMILES for 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene is CC(C)c1cc2nc3c(cnn3C3CCCCO3)nc2n1-c1ccc(F)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
The InChIKey is NQRRNRYCRIXALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-13(2)18-11-16-20(26(18)15-8-6-14(22)7-9-15)25-17-12-23-27(21(17)24-16)19-5-3-4-10-28-19/h6-9,11-13,19H,3-5,10H2,1-2H3.
What are the key properties of 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene?
10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene has a molecular weight of 379.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-4-(oxan-2-yl)-11-propan-2-yl-2,4,5,8,10-pentazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaene is sourced from PubChem (CID 146522029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).