2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile

C16H20ClN7O — CID 155397743

IUPAC2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile
SMILESCc1c2c(nn1C(C)(C)C#N)OCCC(C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C16H20ClN7O/c1-9-5-6-25-14-12(10(2)24(23-14)16(3,4)8-18)21-15-19-7-11(17)13(20-9)22-15/h7,9H,5-6H2,1-4H3,(H2,19,20,21,22)
InChIKeyLUQANULDFXJVEC-UHFFFAOYSA-N
MW361.84 g/mol
LogP3.22
Rot. Bonds1

About 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile

2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile (PubChem CID 155397743) has the molecular formula C16H20ClN7O and a molecular weight of 361.84 g/mol. Its IUPAC name is 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile
PubChem CID155397743
Molecular FormulaC16H20ClN7O
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile
SMILESCc1c2c(nn1C(C)(C)C#N)OCCC(C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C16H20ClN7O/c1-9-5-6-25-14-12(10(2)24(23-14)16(3,4)8-18)21-15-19-7-11(17)13(20-9)22-15/h7,9H,5-6H2,1-4H3,(H2,19,20,21,22)
InChIKeyLUQANULDFXJVEC-UHFFFAOYSA-N
XLogP3.22
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile (CID 155397743) is 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile is Cc1c2c(nn1C(C)(C)C#N)OCCC(C)Nc1nc(ncc1Cl)N2.
What is the InChIKey of 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile?
The InChIKey is LUQANULDFXJVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O/c1-9-5-6-25-14-12(10(2)24(23-14)16(3,4)8-18)21-15-19-7-11(17)13(20-9)22-15/h7,9H,5-6H2,1-4H3,(H2,19,20,21,22).
What are the key properties of 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile?
2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile has a molecular weight of 361.84 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-chloro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaen-5-yl)-2-methylpropanenitrile is sourced from PubChem (CID 155397743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).