7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid

C17H20N2O3 — CID 145264132

IUPAC7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCCCC(CC)C1Oc2cnccc2-c2[nH]c(C(=O)O)cc21
InChIInChI=1S/C17H20N2O3/c1-3-5-10(4-2)16-12-8-13(17(20)21)19-15(12)11-6-7-18-9-14(11)22-16/h6-10,16,19H,3-5H2,1-2H3,(H,20,21)
InChIKeyNXXDRGFXNZMOAB-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.03
Rot. Bonds5

About 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid

7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid (PubChem CID 145264132) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid.

Molecular Properties

Compound Name7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
PubChem CID145264132
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid
SMILESCCCC(CC)C1Oc2cnccc2-c2[nH]c(C(=O)O)cc21
InChIInChI=1S/C17H20N2O3/c1-3-5-10(4-2)16-12-8-13(17(20)21)19-15(12)11-6-7-18-9-14(11)22-16/h6-10,16,19H,3-5H2,1-2H3,(H,20,21)
InChIKeyNXXDRGFXNZMOAB-UHFFFAOYSA-N
XLogP4.03
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
The IUPAC name of 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid (CID 145264132) is 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid.
What is the SMILES notation for 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
The canonical SMILES for 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid is CCCC(CC)C1Oc2cnccc2-c2[nH]c(C(=O)O)cc21.
What is the InChIKey of 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
The InChIKey is NXXDRGFXNZMOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-5-10(4-2)16-12-8-13(17(20)21)19-15(12)11-6-7-18-9-14(11)22-16/h6-10,16,19H,3-5H2,1-2H3,(H,20,21).
What are the key properties of 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid?
7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexan-3-yl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylic acid is sourced from PubChem (CID 145264132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).