(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H27FN4O — CID 164697523

IUPAC(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C23H27FN4O/c1-15-8-9-22(26-25-15)27-13-17-12-18(14-27)21(11-16-4-2-5-19(24)10-16)28-20(17)6-3-7-23(28)29/h2,4-5,8-10,17-18,20-21H,3,6-7,11-14H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyFLZNSHLEWMWQEZ-ZFMNYDKASA-N
MW394.49 g/mol
LogP3.37
Rot. Bonds3

About (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164697523) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164697523
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)nn1
InChIInChI=1S/C23H27FN4O/c1-15-8-9-22(26-25-15)27-13-17-12-18(14-27)21(11-16-4-2-5-19(24)10-16)28-20(17)6-3-7-23(28)29/h2,4-5,8-10,17-18,20-21H,3,6-7,11-14H2,1H3/t17-,18+,20+,21+/m1/s1
InChIKeyFLZNSHLEWMWQEZ-ZFMNYDKASA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164697523) is (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccc(N2C[C@H]3C[C@@H](C2)[C@H](Cc2cccc(F)c2)N2C(=O)CCC[C@@H]32)nn1.
What is the InChIKey of (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is FLZNSHLEWMWQEZ-ZFMNYDKASA-N. The full InChI is InChI=1S/C23H27FN4O/c1-15-8-9-22(26-25-15)27-13-17-12-18(14-27)21(11-16-4-2-5-19(24)10-16)28-20(17)6-3-7-23(28)29/h2,4-5,8-10,17-18,20-21H,3,6-7,11-14H2,1H3/t17-,18+,20+,21+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 394.49 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164697523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).