1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one

C20H25ClN2O — CID 71720333

IUPAC1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one
SMILESCCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-8-16-19(23)11-9-17(18)22(16)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18?,19-/m1/s1
InChIKeyACRMRXLXLOKVTF-NMYGXFKOSA-N
MW344.89 g/mol
LogP3.97
Rot. Bonds4

About 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one

1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one (PubChem CID 71720333) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one
PubChem CID71720333
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one
SMILESCCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-8-16-19(23)11-9-17(18)22(16)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18?,19-/m1/s1
InChIKeyACRMRXLXLOKVTF-NMYGXFKOSA-N
XLogP3.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one?
The IUPAC name of 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one (CID 71720333) is 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one?
The canonical SMILES for 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one is CCC(=O)N1C2CC[C@@H]3[C@H]1CCC2N3C/C=C/c1cccc(Cl)c1.
What is the InChIKey of 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one?
The InChIKey is ACRMRXLXLOKVTF-NMYGXFKOSA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-8-16-19(23)11-9-17(18)22(16)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+/t16-,17?,18?,19-/m1/s1.
What are the key properties of 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one?
1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one has a molecular weight of 344.89 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-7-[(E)-3-(3-chlorophenyl)prop-2-enyl]-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl]propan-1-one is sourced from PubChem (CID 71720333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).