1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one

C20H25ClN2O — CID 56670492

IUPAC1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1C1CCC2N1C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-11-19(23)17-9-8-16(18)22(17)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+
InChIKeySQOZVRAOJBSOCO-GQCTYLIASA-N
MW344.89 g/mol
LogP3.97
Rot. Bonds4

About 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one

1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one (PubChem CID 56670492) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one.

Molecular Properties

Compound Name1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one
PubChem CID56670492
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1C1CCC2N1C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-11-19(23)17-9-8-16(18)22(17)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+
InChIKeySQOZVRAOJBSOCO-GQCTYLIASA-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

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Related Compounds

1-[3-[3-(3-chlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 10193
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6437888
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
1-[6-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11536806
1-[6-[3-(4-chlorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 72999006
N-[1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-3-yl]propanamide
CID 51101463
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875

Frequently Asked Questions

What is the IUPAC name of 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one?
The IUPAC name of 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one (CID 56670492) is 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one.
What is the SMILES notation for 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one?
The canonical SMILES for 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one is CCC(=O)N1C2CCC1C1CCC2N1C/C=C/c1cccc(Cl)c1.
What is the InChIKey of 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one?
The InChIKey is SQOZVRAOJBSOCO-GQCTYLIASA-N. The full InChI is InChI=1S/C20H25ClN2O/c1-2-20(24)23-18-10-11-19(23)17-9-8-16(18)22(17)12-4-6-14-5-3-7-15(21)13-14/h3-7,13,16-19H,2,8-12H2,1H3/b6-4+.
What are the key properties of 1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one?
1-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-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-[10-[(E)-3-(3-chlorophenyl)prop-2-enyl]-9,10-diazatricyclo[4.2.1.12,5]decan-9-yl]propan-1-one is sourced from PubChem (CID 56670492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).