(E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

C19H19ClN2O — CID 46224713

IUPAC(E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccccc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H19ClN2O/c1-11-17-15(10-13-18(17)19(13,2)3)22(21-11)16(23)9-8-12-6-4-5-7-14(12)20/h4-9,13,18H,10H2,1-3H3/b9-8+/t13-,18-/m1/s1
InChIKeyPKXVBXQWZXYOGL-XCUIMDOYSA-N
MW326.83 g/mol
LogP4.49
Rot. Bonds2

About (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one

(E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (PubChem CID 46224713) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
PubChem CID46224713
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name(E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one
SMILESCc1nn(C(=O)/C=C/c2ccccc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C
InChIInChI=1S/C19H19ClN2O/c1-11-17-15(10-13-18(17)19(13,2)3)22(21-11)16(23)9-8-12-6-4-5-7-14(12)20/h4-9,13,18H,10H2,1-3H3/b9-8+/t13-,18-/m1/s1
InChIKeyPKXVBXQWZXYOGL-XCUIMDOYSA-N
XLogP4.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one (CID 46224713) is (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is Cc1nn(C(=O)/C=C/c2ccccc2Cl)c2c1[C@H]1[C@@H](C2)C1(C)C.
What is the InChIKey of (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
The InChIKey is PKXVBXQWZXYOGL-XCUIMDOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-11-17-15(10-13-18(17)19(13,2)3)22(21-11)16(23)9-8-12-6-4-5-7-14(12)20/h4-9,13,18H,10H2,1-3H3/b9-8+/t13-,18-/m1/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one?
(E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one has a molecular weight of 326.83 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-1-[(2S,4R)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]prop-2-en-1-one is sourced from PubChem (CID 46224713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).