[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate

C21H28N4O3 — CID 175206828

IUPAC[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate
SMILESNC(=O)OC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1
InChIInChI=1S/C21H28N4O3/c22-21(27)28-16-10-6-7-13-24(14-16)19-17-11-4-5-12-18(17)20(26)25(23-19)15-8-2-1-3-9-15/h4-5,11-12,15-16H,1-3,6-10,13-14H2,(H2,22,27)
InChIKeyKBUKVBPDRGUREZ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.36
Rot. Bonds3

About [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate

[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate (PubChem CID 175206828) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate.

Molecular Properties

Compound Name[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate
PubChem CID175206828
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate
SMILESNC(=O)OC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1
InChIInChI=1S/C21H28N4O3/c22-21(27)28-16-10-6-7-13-24(14-16)19-17-11-4-5-12-18(17)20(26)25(23-19)15-8-2-1-3-9-15/h4-5,11-12,15-16H,1-3,6-10,13-14H2,(H2,22,27)
InChIKeyKBUKVBPDRGUREZ-UHFFFAOYSA-N
XLogP3.36
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate?
The IUPAC name of [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate (CID 175206828) is [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate.
What is the SMILES notation for [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate?
The canonical SMILES for [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate is NC(=O)OC1CCCCN(c2nn(C3CCCCC3)c(=O)c3ccccc23)C1.
What is the InChIKey of [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate?
The InChIKey is KBUKVBPDRGUREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c22-21(27)28-16-10-6-7-13-24(14-16)19-17-11-4-5-12-18(17)20(26)25(23-19)15-8-2-1-3-9-15/h4-5,11-12,15-16H,1-3,6-10,13-14H2,(H2,22,27).
What are the key properties of [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate?
[1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate has a molecular weight of 384.48 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-cyclohexyl-4-oxophthalazin-1-yl)azepan-3-yl] carbamate is sourced from PubChem (CID 175206828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).