(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C23H25FN2O — CID 25310407

IUPAC(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(F)c3)N3CCC[C@@]23C1=O
InChIInChI=1S/C23H25FN2O/c1-16-6-2-3-7-18(16)14-25-15-19-13-21(17-8-4-9-20(24)12-17)26-11-5-10-23(19,26)22(25)27/h2-4,6-9,12,19,21H,5,10-11,13-15H2,1H3/t19-,21-,23-/m0/s1
InChIKeyDREFBFLUADRTDY-RRPUWOKSSA-N
MW364.46 g/mol
LogP4.07
Rot. Bonds3

About (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25310407) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25310407
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(F)c3)N3CCC[C@@]23C1=O
InChIInChI=1S/C23H25FN2O/c1-16-6-2-3-7-18(16)14-25-15-19-13-21(17-8-4-9-20(24)12-17)26-11-5-10-23(19,26)22(25)27/h2-4,6-9,12,19,21H,5,10-11,13-15H2,1H3/t19-,21-,23-/m0/s1
InChIKeyDREFBFLUADRTDY-RRPUWOKSSA-N
XLogP4.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25310407) is (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(F)c3)N3CCC[C@@]23C1=O.
What is the InChIKey of (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is DREFBFLUADRTDY-RRPUWOKSSA-N. The full InChI is InChI=1S/C23H25FN2O/c1-16-6-2-3-7-18(16)14-25-15-19-13-21(17-8-4-9-20(24)12-17)26-11-5-10-23(19,26)22(25)27/h2-4,6-9,12,19,21H,5,10-11,13-15H2,1H3/t19-,21-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 364.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25310407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).