(1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C23H25ClN2O4 — CID 154823578

IUPAC(1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ccc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c(Cl)c1OC
InChIInChI=1S/C23H25ClN2O4/c1-28-18-9-8-16(21(24)22(18)29-2)13-25-11-10-23-19(25)12-20(27)26(23)17(14-30-23)15-6-4-3-5-7-15/h3-9,17,19H,10-14H2,1-2H3/t17-,19+,23-/m0/s1
InChIKeyWDBUTCVQYXYXGX-GWJPWWOOSA-N
MW428.92 g/mol
LogP3.63
Rot. Bonds5

About (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154823578) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154823578
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Name(1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1ccc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c(Cl)c1OC
InChIInChI=1S/C23H25ClN2O4/c1-28-18-9-8-16(21(24)22(18)29-2)13-25-11-10-23-19(25)12-20(27)26(23)17(14-30-23)15-6-4-3-5-7-15/h3-9,17,19H,10-14H2,1-2H3/t17-,19+,23-/m0/s1
InChIKeyWDBUTCVQYXYXGX-GWJPWWOOSA-N
XLogP3.63
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154823578) is (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1ccc(CN2CC[C@@]34OC[C@@H](c5ccccc5)N3C(=O)C[C@@H]24)c(Cl)c1OC.
What is the InChIKey of (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WDBUTCVQYXYXGX-GWJPWWOOSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-28-18-9-8-16(21(24)22(18)29-2)13-25-11-10-23-19(25)12-20(27)26(23)17(14-30-23)15-6-4-3-5-7-15/h3-9,17,19H,10-14H2,1-2H3/t17-,19+,23-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 428.92 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154823578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).