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

C18H18FN3O2 — CID 110196614

IUPAC(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCOc1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)cc1F
InChIInChI=1S/C18H18FN3O2/c1-10-20-9-13-15(21-10)8-12-4-5-16(13)22(12)18(23)11-3-6-17(24-2)14(19)7-11/h3,6-7,9,12,16H,4-5,8H2,1-2H3/t12-,16+/m0/s1
InChIKeyRVPREVIMBYXTLE-BLLLJJGKSA-N
MW327.36 g/mol
LogP2.83
Rot. Bonds2

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

(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (PubChem CID 110196614) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
PubChem CID110196614
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
SMILESCOc1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)cc1F
InChIInChI=1S/C18H18FN3O2/c1-10-20-9-13-15(21-10)8-12-4-5-16(13)22(12)18(23)11-3-6-17(24-2)14(19)7-11/h3,6-7,9,12,16H,4-5,8H2,1-2H3/t12-,16+/m0/s1
InChIKeyRVPREVIMBYXTLE-BLLLJJGKSA-N
XLogP2.83
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The IUPAC name of (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone (CID 110196614) is (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is COc1ccc(C(=O)N2[C@H]3CC[C@@H]2c2cnc(C)nc2C3)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
The InChIKey is RVPREVIMBYXTLE-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-10-20-9-13-15(21-10)8-12-4-5-16(13)22(12)18(23)11-3-6-17(24-2)14(19)7-11/h3,6-7,9,12,16H,4-5,8H2,1-2H3/t12-,16+/m0/s1.
What are the key properties of (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone?
(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone has a molecular weight of 327.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 110196614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).