2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide

C17H26N4O4 — CID 118745363

IUPAC2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide
SMILESCOCC(=O)NCc1cc(=O)n2c(n1)CN(CC1CCOC1)CCC2
InChIInChI=1S/C17H26N4O4/c1-24-12-16(22)18-8-14-7-17(23)21-5-2-4-20(10-15(21)19-14)9-13-3-6-25-11-13/h7,13H,2-6,8-12H2,1H3,(H,18,22)
InChIKeyUQCZCJHTBJMNDR-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.25
Rot. Bonds6

About 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide

2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide (PubChem CID 118745363) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide
PubChem CID118745363
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide
SMILESCOCC(=O)NCc1cc(=O)n2c(n1)CN(CC1CCOC1)CCC2
InChIInChI=1S/C17H26N4O4/c1-24-12-16(22)18-8-14-7-17(23)21-5-2-4-20(10-15(21)19-14)9-13-3-6-25-11-13/h7,13H,2-6,8-12H2,1H3,(H,18,22)
InChIKeyUQCZCJHTBJMNDR-UHFFFAOYSA-N
XLogP-0.25
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide?
The IUPAC name of 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide (CID 118745363) is 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide?
The canonical SMILES for 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide is COCC(=O)NCc1cc(=O)n2c(n1)CN(CC1CCOC1)CCC2.
What is the InChIKey of 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide?
The InChIKey is UQCZCJHTBJMNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-24-12-16(22)18-8-14-7-17(23)21-5-2-4-20(10-15(21)19-14)9-13-3-6-25-11-13/h7,13H,2-6,8-12H2,1H3,(H,18,22).
What are the key properties of 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide?
2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide has a molecular weight of 350.42 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]acetamide is sourced from PubChem (CID 118745363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).