(10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate

C18H18N2O2 — CID 102600310

IUPAC(10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate
SMILESCC(=O)OCC1(C)Cc2ccccc2-c2ccccc2/N=N\1
InChIInChI=1S/C18H18N2O2/c1-13(21)22-12-18(2)11-14-7-3-4-8-15(14)16-9-5-6-10-17(16)19-20-18/h3-10H,11-12H2,1-2H3/b20-19-
InChIKeyBKXWSSRLMJDGPX-VXPUYCOJSA-N
MW294.35 g/mol
LogP4.32
Rot. Bonds2

About (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate

(10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate (PubChem CID 102600310) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate.

Molecular Properties

Compound Name(10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate
PubChem CID102600310
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate
SMILESCC(=O)OCC1(C)Cc2ccccc2-c2ccccc2/N=N\1
InChIInChI=1S/C18H18N2O2/c1-13(21)22-12-18(2)11-14-7-3-4-8-15(14)16-9-5-6-10-17(16)19-20-18/h3-10H,11-12H2,1-2H3/b20-19-
InChIKeyBKXWSSRLMJDGPX-VXPUYCOJSA-N
XLogP4.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate?
The IUPAC name of (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate (CID 102600310) is (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate.
What is the SMILES notation for (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate?
The canonical SMILES for (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate is CC(=O)OCC1(C)Cc2ccccc2-c2ccccc2/N=N\1.
What is the InChIKey of (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate?
The InChIKey is BKXWSSRLMJDGPX-VXPUYCOJSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13(21)22-12-18(2)11-14-7-3-4-8-15(14)16-9-5-6-10-17(16)19-20-18/h3-10H,11-12H2,1-2H3/b20-19-.
What are the key properties of (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate?
(10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate has a molecular weight of 294.35 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methyl-8,9-diazatricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,8,12,14-heptaen-10-yl)methyl acetate is sourced from PubChem (CID 102600310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).