7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione

C27H44N2O4 — CID 153490463

IUPAC7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione
SMILESCCCCCCCCCCCCCCN1CCOC(=O)Cc2cccc(n2)CC(=O)OCC1
InChIInChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-29-18-20-32-26(30)22-24-15-14-16-25(28-24)23-27(31)33-21-19-29/h14-16H,2-13,17-23H2,1H3
InChIKeyKXLAWROQBJWMRW-UHFFFAOYSA-N
MW460.66 g/mol
LogP5.27
Rot. Bonds13

About 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione

7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione (PubChem CID 153490463) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione.

Molecular Properties

Compound Name7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione
PubChem CID153490463
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Name7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione
SMILESCCCCCCCCCCCCCCN1CCOC(=O)Cc2cccc(n2)CC(=O)OCC1
InChIInChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-29-18-20-32-26(30)22-24-15-14-16-25(28-24)23-27(31)33-21-19-29/h14-16H,2-13,17-23H2,1H3
InChIKeyKXLAWROQBJWMRW-UHFFFAOYSA-N
XLogP5.27
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-heptadecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione;oxovanadium
CID 153490416
4-henicosyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326459
4-pentadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326453
4-nonadecyl-1,7-dioxa-4-azacycloheptadecane-8,17-dione
CID 101326457
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4-propyl-1,4-oxazepan-7-one
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4-hexyl-1,4-oxazepane
CID 166849903
8-(4-pentylpiperazin-1-yl)quinoline
CID 20649338
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-octylaziridine
CID 544653

Frequently Asked Questions

What is the IUPAC name of 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione?
The IUPAC name of 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione (CID 153490463) is 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione.
What is the SMILES notation for 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione?
The canonical SMILES for 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione is CCCCCCCCCCCCCCN1CCOC(=O)Cc2cccc(n2)CC(=O)OCC1.
What is the InChIKey of 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione?
The InChIKey is KXLAWROQBJWMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-29-18-20-32-26(30)22-24-15-14-16-25(28-24)23-27(31)33-21-19-29/h14-16H,2-13,17-23H2,1H3.
What are the key properties of 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione?
7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione has a molecular weight of 460.66 g/mol, XLogP of 5.27, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tetradecyl-4,10-dioxa-7,17-diazabicyclo[11.3.1]heptadeca-1(17),13,15-triene-3,11-dione is sourced from PubChem (CID 153490463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).