3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide

C14H23N5O2 — CID 71894013

IUPAC3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide
SMILESCC1COCCN1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C14H23N5O2/c1-11-10-21-8-7-18(11)14(20)15-9-13-17-16-12-5-3-2-4-6-19(12)13/h11H,2-10H2,1H3,(H,15,20)
InChIKeyGRVPITIJCTTXTC-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.93
Rot. Bonds2

About 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide

3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide (PubChem CID 71894013) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide
PubChem CID71894013
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide
SMILESCC1COCCN1C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C14H23N5O2/c1-11-10-21-8-7-18(11)14(20)15-9-13-17-16-12-5-3-2-4-6-19(12)13/h11H,2-10H2,1H3,(H,15,20)
InChIKeyGRVPITIJCTTXTC-UHFFFAOYSA-N
XLogP0.93
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide?
The IUPAC name of 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide (CID 71894013) is 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide.
What is the SMILES notation for 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide?
The canonical SMILES for 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide is CC1COCCN1C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide?
The InChIKey is GRVPITIJCTTXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-11-10-21-8-7-18(11)14(20)15-9-13-17-16-12-5-3-2-4-6-19(12)13/h11H,2-10H2,1H3,(H,15,20).
What are the key properties of 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide?
3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide has a molecular weight of 293.37 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)morpholine-4-carboxamide is sourced from PubChem (CID 71894013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).