N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

C20H31N5O3 — CID 45170228

IUPACN-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESO=C(NCc1nnc2n1CCN(C(=O)CC1CCCCC1)CC2)C1CCOC1
InChIInChI=1S/C20H31N5O3/c26-19(12-15-4-2-1-3-5-15)24-8-6-17-22-23-18(25(17)10-9-24)13-21-20(27)16-7-11-28-14-16/h15-16H,1-14H2,(H,21,27)
InChIKeyZNKBSMHTQZBQIO-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.29
Rot. Bonds5

About N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (PubChem CID 45170228) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
PubChem CID45170228
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC NameN-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESO=C(NCc1nnc2n1CCN(C(=O)CC1CCCCC1)CC2)C1CCOC1
InChIInChI=1S/C20H31N5O3/c26-19(12-15-4-2-1-3-5-15)24-8-6-17-22-23-18(25(17)10-9-24)13-21-20(27)16-7-11-28-14-16/h15-16H,1-14H2,(H,21,27)
InChIKeyZNKBSMHTQZBQIO-UHFFFAOYSA-N
XLogP1.29
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The IUPAC name of N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (CID 45170228) is N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The canonical SMILES for N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is O=C(NCc1nnc2n1CCN(C(=O)CC1CCCCC1)CC2)C1CCOC1.
What is the InChIKey of N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The InChIKey is ZNKBSMHTQZBQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c26-19(12-15-4-2-1-3-5-15)24-8-6-17-22-23-18(25(17)10-9-24)13-21-20(27)16-7-11-28-14-16/h15-16H,1-14H2,(H,21,27).
What are the key properties of N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 45170228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).