10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene

C19H19ClN2 — CID 154121604

IUPAC10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene
SMILESCCN1CC2=C(C1)c1ccc(Cl)cc1N(C)c1ccccc12
InChIInChI=1S/C19H19ClN2/c1-3-22-11-16-14-6-4-5-7-18(14)21(2)19-10-13(20)8-9-15(19)17(16)12-22/h4-10H,3,11-12H2,1-2H3
InChIKeyJWBCNYAOMRYQIB-UHFFFAOYSA-N
MW310.83 g/mol
LogP4.67
Rot. Bonds1

About 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene

10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene (PubChem CID 154121604) has the molecular formula C19H19ClN2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene.

Molecular Properties

Compound Name10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene
PubChem CID154121604
Molecular FormulaC19H19ClN2
Molecular Weight310.83 g/mol
Exact Mass310.12
IUPAC Name10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene
SMILESCCN1CC2=C(C1)c1ccc(Cl)cc1N(C)c1ccccc12
InChIInChI=1S/C19H19ClN2/c1-3-22-11-16-14-6-4-5-7-18(14)21(2)19-10-13(20)8-9-15(19)17(16)12-22/h4-10H,3,11-12H2,1-2H3
InChIKeyJWBCNYAOMRYQIB-UHFFFAOYSA-N
XLogP4.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene?
The IUPAC name of 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene (CID 154121604) is 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene.
What is the SMILES notation for 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene?
The canonical SMILES for 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene is CCN1CC2=C(C1)c1ccc(Cl)cc1N(C)c1ccccc12.
What is the InChIKey of 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene?
The InChIKey is JWBCNYAOMRYQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c1-3-22-11-16-14-6-4-5-7-18(14)21(2)19-10-13(20)8-9-15(19)17(16)12-22/h4-10H,3,11-12H2,1-2H3.
What are the key properties of 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene?
10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene has a molecular weight of 310.83 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-4-ethyl-13-methyl-4,13-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),7(12),8,10,14,16-heptaene is sourced from PubChem (CID 154121604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).