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

C23H26N2O — CID 25456577

IUPAC(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]23C1=O
InChIInChI=1S/C23H26N2O/c1-17-8-5-6-11-19(17)15-24-16-20-14-21(18-9-3-2-4-10-18)25-13-7-12-23(20,25)22(24)26/h2-6,8-11,20-21H,7,12-16H2,1H3/t20-,21-,23-/m0/s1
InChIKeyWEZSNFXBQNPHJX-FUDKSRODSA-N
MW346.47 g/mol
LogP3.93
Rot. Bonds3

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

(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25456577) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25456577
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]23C1=O
InChIInChI=1S/C23H26N2O/c1-17-8-5-6-11-19(17)15-24-16-20-14-21(18-9-3-2-4-10-18)25-13-7-12-23(20,25)22(24)26/h2-6,8-11,20-21H,7,12-16H2,1H3/t20-,21-,23-/m0/s1
InChIKeyWEZSNFXBQNPHJX-FUDKSRODSA-N
XLogP3.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25456577) is (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]23C1=O.
What is the InChIKey of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is WEZSNFXBQNPHJX-FUDKSRODSA-N. The full InChI is InChI=1S/C23H26N2O/c1-17-8-5-6-11-19(17)15-24-16-20-14-21(18-9-3-2-4-10-18)25-13-7-12-23(20,25)22(24)26/h2-6,8-11,20-21H,7,12-16H2,1H3/t20-,21-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 346.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(2-methylphenyl)methyl]-7-phenyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25456577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).