[(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone

C17H19ClN2O — CID 6543613

IUPAC[(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(CCCl)[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C17H19ClN2O/c18-9-8-14-15-12-6-7-13(10-12)16(15)20(19-14)17(21)11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2/t12-,13+,15+,16+/m0/s1
InChIKeyLEAFVEBNNDDESR-SJXGUFTOSA-N
MW302.80 g/mol
LogP3.54
Rot. Bonds3

About [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone

[(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone (PubChem CID 6543613) has the molecular formula C17H19ClN2O and a molecular weight of 302.80 g/mol. Its IUPAC name is [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone
PubChem CID6543613
Molecular FormulaC17H19ClN2O
Molecular Weight302.80 g/mol
Exact Mass302.12
IUPAC Name[(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C(CCCl)[C@H]2[C@H]3CC[C@H](C3)[C@H]21
InChIInChI=1S/C17H19ClN2O/c18-9-8-14-15-12-6-7-13(10-12)16(15)20(19-14)17(21)11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2/t12-,13+,15+,16+/m0/s1
InChIKeyLEAFVEBNNDDESR-SJXGUFTOSA-N
XLogP3.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone?
The IUPAC name of [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone (CID 6543613) is [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone.
What is the SMILES notation for [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone?
The canonical SMILES for [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C(CCCl)[C@H]2[C@H]3CC[C@H](C3)[C@H]21.
What is the InChIKey of [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone?
The InChIKey is LEAFVEBNNDDESR-SJXGUFTOSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-9-8-14-15-12-6-7-13(10-12)16(15)20(19-14)17(21)11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2/t12-,13+,15+,16+/m0/s1.
What are the key properties of [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone?
[(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone has a molecular weight of 302.80 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,7S)-5-(2-chloroethyl)-3,4-diazatricyclo[5.2.1.02,6]dec-4-en-3-yl]-phenylmethanone is sourced from PubChem (CID 6543613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).