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

C23H25ClN2O2 — CID 42285970

IUPAC(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13
InChIInChI=1S/C23H25ClN2O2/c1-28-21-9-3-2-8-19(21)20-13-17-15-25(14-16-6-4-7-18(24)12-16)22(27)23(17)10-5-11-26(20)23/h2-4,6-9,12,17,20H,5,10-11,13-15H2,1H3/t17-,20-,23-/m0/s1
InChIKeyVOKQPAYNIOZUTN-NYDSKATKSA-N
MW396.92 g/mol
LogP4.29
Rot. Bonds4

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

(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42285970) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42285970
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13
InChIInChI=1S/C23H25ClN2O2/c1-28-21-9-3-2-8-19(21)20-13-17-15-25(14-16-6-4-7-18(24)12-16)22(27)23(17)10-5-11-26(20)23/h2-4,6-9,12,17,20H,5,10-11,13-15H2,1H3/t17-,20-,23-/m0/s1
InChIKeyVOKQPAYNIOZUTN-NYDSKATKSA-N
XLogP4.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42285970) is (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccccc1[C@@H]1C[C@H]2CN(Cc3cccc(Cl)c3)C(=O)[C@]23CCCN13.
What is the InChIKey of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is VOKQPAYNIOZUTN-NYDSKATKSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-28-21-9-3-2-8-19(21)20-13-17-15-25(14-16-6-4-7-18(24)12-16)22(27)23(17)10-5-11-26(20)23/h2-4,6-9,12,17,20H,5,10-11,13-15H2,1H3/t17-,20-,23-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 396.92 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(3-chlorophenyl)methyl]-7-(2-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42285970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).