[7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate

C24H30N2O4 — CID 2243063

IUPAC[7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate
SMILESO=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1
InChIInChI=1S/C24H30N2O4/c27-23(25-13-5-1-2-6-14-25)29-21-11-9-19-10-12-22(18-20(19)17-21)30-24(28)26-15-7-3-4-8-16-26/h9-12,17-18H,1-8,13-16H2
InChIKeyILORRXQSJWXAKL-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.59
Rot. Bonds2

About [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate

[7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate (PubChem CID 2243063) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate.

Molecular Properties

Compound Name[7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate
PubChem CID2243063
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate
SMILESO=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1
InChIInChI=1S/C24H30N2O4/c27-23(25-13-5-1-2-6-14-25)29-21-11-9-19-10-12-22(18-20(19)17-21)30-24(28)26-15-7-3-4-8-16-26/h9-12,17-18H,1-8,13-16H2
InChIKeyILORRXQSJWXAKL-UHFFFAOYSA-N
XLogP5.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate?
The IUPAC name of [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate (CID 2243063) is [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate.
What is the SMILES notation for [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate?
The canonical SMILES for [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate is O=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1.
What is the InChIKey of [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate?
The InChIKey is ILORRXQSJWXAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-23(25-13-5-1-2-6-14-25)29-21-11-9-19-10-12-22(18-20(19)17-21)30-24(28)26-15-7-3-4-8-16-26/h9-12,17-18H,1-8,13-16H2.
What are the key properties of [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate?
[7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(azepane-1-carbonyloxy)naphthalen-2-yl] azepane-1-carboxylate is sourced from PubChem (CID 2243063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).