14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one

C20H21ClN2O — CID 139222022

IUPAC14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one
SMILESCCCCN1C(=O)c2c3c(nc4ccc(Cl)cc24)CC(C)(C)C=C31
InChIInChI=1S/C20H21ClN2O/c1-4-5-8-23-16-11-20(2,3)10-15-18(16)17(19(23)24)13-9-12(21)6-7-14(13)22-15/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyYYFZFRDYASHLSX-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.07
Rot. Bonds3

About 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one

14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one (PubChem CID 139222022) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one.

Molecular Properties

Compound Name14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one
PubChem CID139222022
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one
SMILESCCCCN1C(=O)c2c3c(nc4ccc(Cl)cc24)CC(C)(C)C=C31
InChIInChI=1S/C20H21ClN2O/c1-4-5-8-23-16-11-20(2,3)10-15-18(16)17(19(23)24)13-9-12(21)6-7-14(13)22-15/h6-7,9,11H,4-5,8,10H2,1-3H3
InChIKeyYYFZFRDYASHLSX-UHFFFAOYSA-N
XLogP5.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one?
The IUPAC name of 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one (CID 139222022) is 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one.
What is the SMILES notation for 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one?
The canonical SMILES for 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one is CCCCN1C(=O)c2c3c(nc4ccc(Cl)cc24)CC(C)(C)C=C31.
What is the InChIKey of 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one?
The InChIKey is YYFZFRDYASHLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-4-5-8-23-16-11-20(2,3)10-15-18(16)17(19(23)24)13-9-12(21)6-7-14(13)22-15/h6-7,9,11H,4-5,8,10H2,1-3H3.
What are the key properties of 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one?
14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one has a molecular weight of 340.85 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-butyl-4-chloro-11,11-dimethyl-8,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2(7),3,5,8,12-hexaen-15-one is sourced from PubChem (CID 139222022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).