(5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile

C17H18ClN3 — CID 19879753

IUPAC(5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile
SMILESCC1C2CC3=C(N2C#N)CCC4=C3/C=C(\CN=CC14C)/Cl
InChIInChI=1S/C17H18ClN3/c1-10-16-6-13-12-5-11(18)7-20-8-17(10,2)14(12)3-4-15(13)21(16)9-19/h5,8,10,16H,3-4,6-7H2,1-2H3/b11-5+,20-8?
InChIKeyAHKRNCMJXIIPJE-RJTZDROOSA-N
MW299.80 g/mol
LogP2.00
Rot. Bonds

About (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile

(5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile (PubChem CID 19879753) has the molecular formula C17H18ClN3 and a molecular weight of 299.80 g/mol. Its IUPAC name is (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile.

Molecular Properties

Compound Name(5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile
PubChem CID19879753
Molecular FormulaC17H18ClN3
Molecular Weight299.80 g/mol
Exact Mass299.12
IUPAC Name(5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile
SMILESCC1C2CC3=C(N2C#N)CCC4=C3/C=C(\CN=CC14C)/Cl
InChIInChI=1S/C17H18ClN3/c1-10-16-6-13-12-5-11(18)7-20-8-17(10,2)14(12)3-4-15(13)21(16)9-19/h5,8,10,16H,3-4,6-7H2,1-2H3/b11-5+,20-8?
InChIKeyAHKRNCMJXIIPJE-RJTZDROOSA-N
XLogP2.00
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity703

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile?
The IUPAC name of (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile (CID 19879753) is (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile.
What is the SMILES notation for (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile?
The canonical SMILES for (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile is CC1C2CC3=C(N2C#N)CCC4=C3/C=C(\CN=CC14C)/Cl.
What is the InChIKey of (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile?
The InChIKey is AHKRNCMJXIIPJE-RJTZDROOSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-10-16-6-13-12-5-11(18)7-20-8-17(10,2)14(12)3-4-15(13)21(16)9-19/h5,8,10,16H,3-4,6-7H2,1-2H3/b11-5+,20-8?.
What are the key properties of (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile?
(5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile has a molecular weight of 299.80 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene-15-carbonitrile is sourced from PubChem (CID 19879753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).