N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide

C14H19N7O2 — CID 97467154

IUPACN-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C14H19N7O2/c1-11(22)16-7-14(23)19-3-2-13-17-6-12(21(13)5-4-19)8-20-10-15-9-18-20/h6,9-10H,2-5,7-8H2,1H3,(H,16,22)
InChIKeyOBMHPOYVDTWAPK-UHFFFAOYSA-N
MW317.35 g/mol
LogP-0.96
Rot. Bonds4

About N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide

N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide (PubChem CID 97467154) has the molecular formula C14H19N7O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide
PubChem CID97467154
Molecular FormulaC14H19N7O2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC NameN-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C14H19N7O2/c1-11(22)16-7-14(23)19-3-2-13-17-6-12(21(13)5-4-19)8-20-10-15-9-18-20/h6,9-10H,2-5,7-8H2,1H3,(H,16,22)
InChIKeyOBMHPOYVDTWAPK-UHFFFAOYSA-N
XLogP-0.96
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide?
The IUPAC name of N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide (CID 97467154) is N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide?
The canonical SMILES for N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide is CC(=O)NCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1.
What is the InChIKey of N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide?
The InChIKey is OBMHPOYVDTWAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O2/c1-11(22)16-7-14(23)19-3-2-13-17-6-12(21(13)5-4-19)8-20-10-15-9-18-20/h6,9-10H,2-5,7-8H2,1H3,(H,16,22).
What are the key properties of N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide?
N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide has a molecular weight of 317.35 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethyl]acetamide is sourced from PubChem (CID 97467154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).