[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone

C22H19FN4O — CID 110196760

IUPAC[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)cn1
InChIInChI=1S/C22H19FN4O/c1-13-2-3-15(11-24-13)22(28)27-17-8-9-20(27)18-12-25-21(26-19(18)10-17)14-4-6-16(23)7-5-14/h2-7,11-12,17,20H,8-10H2,1H3/t17-,20+/m0/s1
InChIKeyVMYOKLRMBVQMFE-FXAWDEMLSA-N
MW374.42 g/mol
LogP3.89
Rot. Bonds2

About [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone

[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 110196760) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID110196760
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)cn1
InChIInChI=1S/C22H19FN4O/c1-13-2-3-15(11-24-13)22(28)27-17-8-9-20(27)18-12-25-21(26-19(18)10-17)14-4-6-16(23)7-5-14/h2-7,11-12,17,20H,8-10H2,1H3/t17-,20+/m0/s1
InChIKeyVMYOKLRMBVQMFE-FXAWDEMLSA-N
XLogP3.89
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone (CID 110196760) is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)cn1.
What is the InChIKey of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is VMYOKLRMBVQMFE-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H19FN4O/c1-13-2-3-15(11-24-13)22(28)27-17-8-9-20(27)18-12-25-21(26-19(18)10-17)14-4-6-16(23)7-5-14/h2-7,11-12,17,20H,8-10H2,1H3/t17-,20+/m0/s1.
What are the key properties of [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone?
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 374.42 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 110196760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).