1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one

C19H20FN3O — CID 110196745

IUPAC1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C19H20FN3O/c1-11(2)19(24)23-14-7-8-17(23)15-10-21-18(22-16(15)9-14)12-3-5-13(20)6-4-12/h3-6,10-11,14,17H,7-9H2,1-2H3/t14-,17+/m0/s1
InChIKeyLWHZUNFVSMDZMN-WMLDXEAASA-N
MW325.39 g/mol
LogP3.53
Rot. Bonds2

About 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one

1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one (PubChem CID 110196745) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one
PubChem CID110196745
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2
InChIInChI=1S/C19H20FN3O/c1-11(2)19(24)23-14-7-8-17(23)15-10-21-18(22-16(15)9-14)12-3-5-13(20)6-4-12/h3-6,10-11,14,17H,7-9H2,1-2H3/t14-,17+/m0/s1
InChIKeyLWHZUNFVSMDZMN-WMLDXEAASA-N
XLogP3.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one 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

1-{2-[(2,3-Dihydro-1h-Inden-2-Yl)amino]-7,8-Dihydropyrido[4,3-D]pyrimidin-6(5h)-Yl}ethan-1-One
CID 121488120
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
1-(3-Fluoro-5-(2-methylpyridin-3-yl)phenyl)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-one
CID 118196651
(R)-1-(3-fluoro-5-(2-methylpyridin-3-yl)phenyl)-4-(4-(pyrimidin-2-yl)piperazin-1-yl)pyrrolidin-2-one
CID 118196675
1-[4-(4-fluorophenyl)pyrimidin-5-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 118450460
1-methyl-6-(3-phenylpiperidin-1-yl)-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53318413
3-methyl-1-[4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butan-1-one
CID 71450486
N-benzyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645258
N-[(4-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645259
N-[(3-fluorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645261
(3R)-N-[2-(4-fluorophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654570
2-[2-(4-Fluorophenyl)imidazol-1-yl]-5,7,7-trimethyl-8-propan-2-ylpteridin-6-one
CID 58405755

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one (CID 110196745) is 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one is CC(C)C(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccc(F)cc3)nc1C2.
What is the InChIKey of 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one?
The InChIKey is LWHZUNFVSMDZMN-WMLDXEAASA-N. The full InChI is InChI=1S/C19H20FN3O/c1-11(2)19(24)23-14-7-8-17(23)15-10-21-18(22-16(15)9-14)12-3-5-13(20)6-4-12/h3-6,10-11,14,17H,7-9H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one?
1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one has a molecular weight of 325.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110196745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).