14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one

C16H22N2O3 — CID 118738446

IUPAC14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one
SMILESCC(C)(C)CN1Cc2cc3c(cc2NCCC1=O)OCO3
InChIInChI=1S/C16H22N2O3/c1-16(2,3)9-18-8-11-6-13-14(21-10-20-13)7-12(11)17-5-4-15(18)19/h6-7,17H,4-5,8-10H2,1-3H3
InChIKeyKAILRLZLNZKPQR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.61
Rot. Bonds1

About 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one

14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one (PubChem CID 118738446) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one.

Molecular Properties

Compound Name14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one
PubChem CID118738446
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one
SMILESCC(C)(C)CN1Cc2cc3c(cc2NCCC1=O)OCO3
InChIInChI=1S/C16H22N2O3/c1-16(2,3)9-18-8-11-6-13-14(21-10-20-13)7-12(11)17-5-4-15(18)19/h6-7,17H,4-5,8-10H2,1-3H3
InChIKeyKAILRLZLNZKPQR-UHFFFAOYSA-N
XLogP2.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
The IUPAC name of 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one (CID 118738446) is 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one.
What is the SMILES notation for 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
The canonical SMILES for 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one is CC(C)(C)CN1Cc2cc3c(cc2NCCC1=O)OCO3.
What is the InChIKey of 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
The InChIKey is KAILRLZLNZKPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)9-18-8-11-6-13-14(21-10-20-13)7-12(11)17-5-4-15(18)19/h6-7,17H,4-5,8-10H2,1-3H3.
What are the key properties of 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one?
14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one has a molecular weight of 290.36 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,2-dimethylpropyl)-4,6-dioxa-10,14-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),8-trien-13-one is sourced from PubChem (CID 118738446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).