6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene

C21H27ClN2 — CID 54151721

IUPAC6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
SMILESCC(C)=CCN1C2=C3CC1C(C)C1(C)/C=N\CC(Cl)=CC3=C1CC2
InChIInChI=1S/C21H27ClN2/c1-13(2)7-8-24-19-6-5-18-16-9-15(22)11-23-12-21(18,4)14(3)20(24)10-17(16)19/h7,9,12,14,20H,5-6,8,10-11H2,1-4H3/b15-9?,23-12-
InChIKeyOIFCMKGHHIXNFI-IHUXLDHTSA-N
MW342.91 g/mol
LogP5.23
Rot. Bonds2

About 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene

6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene (PubChem CID 54151721) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene.

Molecular Properties

Compound Name6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
PubChem CID54151721
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC Name6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
SMILESCC(C)=CCN1C2=C3CC1C(C)C1(C)/C=N\CC(Cl)=CC3=C1CC2
InChIInChI=1S/C21H27ClN2/c1-13(2)7-8-24-19-6-5-18-16-9-15(22)11-23-12-21(18,4)14(3)20(24)10-17(16)19/h7,9,12,14,20H,5-6,8,10-11H2,1-4H3/b15-9?,23-12-
InChIKeyOIFCMKGHHIXNFI-IHUXLDHTSA-N
XLogP5.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.91
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene with MolForge

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Related Compounds

(5Z)-15-(cyclopropylmethyl)-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879718
(5Z)-10,16-diethyl-15-methyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879722
(5E)-6-chloro-10,15,16-trimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5-triene
CID 19879723
(5E)-6-chloro-9,10,15,16-tetramethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879724
(5E)-6-chloro-15-(cyclopropylmethyl)-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879725
(5E)-6-chloro-15-ethyl-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879728
(5Z)-10,15,16-trimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879732
(5E)-6-chloro-10,15,16-trimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879735
(5Z)-15-methyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879738
(5E)-6-chloro-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879743
(5Z)-10,16-dimethyl-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene
CID 19879752
(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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene?
The IUPAC name of 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene (CID 54151721) is 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene.
What is the SMILES notation for 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene?
The canonical SMILES for 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene is CC(C)=CCN1C2=C3CC1C(C)C1(C)/C=N\CC(Cl)=CC3=C1CC2.
What is the InChIKey of 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene?
The InChIKey is OIFCMKGHHIXNFI-IHUXLDHTSA-N. The full InChI is InChI=1S/C21H27ClN2/c1-13(2)7-8-24-19-6-5-18-16-9-15(22)11-23-12-21(18,4)14(3)20(24)10-17(16)19/h7,9,12,14,20H,5-6,8,10-11H2,1-4H3/b15-9?,23-12-.
What are the key properties of 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene?
6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene has a molecular weight of 342.91 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-10,16-dimethyl-15-(3-methylbut-2-enyl)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-3(14),4(11),5,8-tetraene is sourced from PubChem (CID 54151721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).