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

C20H18FN5O — CID 110196790

IUPAC[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)n[nH]1
InChIInChI=1S/C20H18FN5O/c1-11-8-17(25-24-11)20(27)26-14-6-7-18(26)15-10-22-19(23-16(15)9-14)12-2-4-13(21)5-3-12/h2-5,8,10,14,18H,6-7,9H2,1H3,(H,24,25)/t14-,18+/m0/s1
InChIKeyZFZDFJWSIUVBOR-KBXCAEBGSA-N
MW363.40 g/mol
LogP3.22
Rot. Bonds2

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

[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 110196790) has the molecular formula C20H18FN5O and a molecular weight of 363.40 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]-(5-methyl-1H-pyrazol-3-yl)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]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID110196790
Molecular FormulaC20H18FN5O
Molecular Weight363.40 g/mol
Exact Mass363.15
IUPAC Name[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)n[nH]1
InChIInChI=1S/C20H18FN5O/c1-11-8-17(25-24-11)20(27)26-14-6-7-18(26)15-10-22-19(23-16(15)9-14)12-2-4-13(21)5-3-12/h2-5,8,10,14,18H,6-7,9H2,1H3,(H,24,25)/t14-,18+/m0/s1
InChIKeyZFZDFJWSIUVBOR-KBXCAEBGSA-N
XLogP3.22
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
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]-(5-methyl-1H-pyrazol-3-yl)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]-(5-methyl-1H-pyrazol-3-yl)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]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 110196790) is [(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(5-methyl-1H-pyrazol-3-yl)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]-(5-methyl-1H-pyrazol-3-yl)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]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(-c4ccc(F)cc4)nc2C3)n[nH]1.
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]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is ZFZDFJWSIUVBOR-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H18FN5O/c1-11-8-17(25-24-11)20(27)26-14-6-7-18(26)15-10-22-19(23-16(15)9-14)12-2-4-13(21)5-3-12/h2-5,8,10,14,18H,6-7,9H2,1H3,(H,24,25)/t14-,18+/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]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(1R,9S)-5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 363.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 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]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 110196790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).