(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile

C18H17Cl2N3 — CID 1485728

IUPAC(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(N1)C1CCN2CC1
InChIInChI=1S/C18H17Cl2N3/c1-10-14(9-21)16(13-3-2-12(19)8-15(13)20)18-17(22-10)11-4-6-23(18)7-5-11/h2-3,8,11,16,22H,4-7H2,1H3/t16-/m1/s1
InChIKeyQAZGHRTZNXMOSS-MRXNPFEDSA-N
MW346.26 g/mol
LogP4.41
Rot. Bonds1

About (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile

(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile (PubChem CID 1485728) has the molecular formula C18H17Cl2N3 and a molecular weight of 346.26 g/mol. Its IUPAC name is (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
PubChem CID1485728
Molecular FormulaC18H17Cl2N3
Molecular Weight346.26 g/mol
Exact Mass345.08
IUPAC Name(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(N1)C1CCN2CC1
InChIInChI=1S/C18H17Cl2N3/c1-10-14(9-21)16(13-3-2-12(19)8-15(13)20)18-17(22-10)11-4-6-23(18)7-5-11/h2-3,8,11,16,22H,4-7H2,1H3/t16-/m1/s1
InChIKeyQAZGHRTZNXMOSS-MRXNPFEDSA-N
XLogP4.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-chlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile
CID 98097172
3-(2,4-dichlorophenyl)-1,4,6-triazatricyclo[6.2.2.02,7]dodec-2(7)-ene-5-thione
CID 2835132
(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1360001
ethyl 5-cyano-4-(2,4-dichlorophenyl)-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 70946345
4-(2,4-dichlorophenyl)-5-ethyl-6-(4-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carbonitrile
CID 141147951
2-amino-4-(2,4-dichlorophenyl)-4H-pyran-3,5-dicarbonitrile
CID 135121463
4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 2818311
(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135816955
4-(2-chlorophenyl)-6-(1-methylpiperidin-4-yl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584162
(4S)-4-(2,4-dichlorophenyl)-6-ethylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 740691
(4R)-6-amino-4-(2,4-dichlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223294
5-[2-(2,4-dichlorophenyl)-1-methylpiperidin-4-yl]-1,2-oxazol-3-one
CID 66732565

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
The IUPAC name of (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile (CID 1485728) is (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile.
What is the SMILES notation for (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
The canonical SMILES for (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile is CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(N1)C1CCN2CC1.
What is the InChIKey of (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
The InChIKey is QAZGHRTZNXMOSS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17Cl2N3/c1-10-14(9-21)16(13-3-2-12(19)8-15(13)20)18-17(22-10)11-4-6-23(18)7-5-11/h2-3,8,11,16,22H,4-7H2,1H3/t16-/m1/s1.
What are the key properties of (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile?
(3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile has a molecular weight of 346.26 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,4-dichlorophenyl)-5-methyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),4-diene-4-carbonitrile is sourced from PubChem (CID 1485728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).