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

C18H26N4O3 — CID 118744206

IUPACN-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CN(CC1CCOC1)CCC2)C1CC1
InChIInChI=1S/C18H26N4O3/c23-17-8-15(9-19-18(24)14-2-3-14)20-16-11-21(5-1-6-22(16)17)10-13-4-7-25-12-13/h8,13-14H,1-7,9-12H2,(H,19,24)
InChIKeyAVMVAJFRIVJOQU-UHFFFAOYSA-N
MW346.43 g/mol
LogP0.51
Rot. Bonds5

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

N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide (PubChem CID 118744206) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide
PubChem CID118744206
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC NameN-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CN(CC1CCOC1)CCC2)C1CC1
InChIInChI=1S/C18H26N4O3/c23-17-8-15(9-19-18(24)14-2-3-14)20-16-11-21(5-1-6-22(16)17)10-13-4-7-25-12-13/h8,13-14H,1-7,9-12H2,(H,19,24)
InChIKeyAVMVAJFRIVJOQU-UHFFFAOYSA-N
XLogP0.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide (CID 118744206) is N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide is O=C(NCc1cc(=O)n2c(n1)CN(CC1CCOC1)CCC2)C1CC1.
What is the InChIKey of N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide?
The InChIKey is AVMVAJFRIVJOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-17-8-15(9-19-18(24)14-2-3-14)20-16-11-21(5-1-6-22(16)17)10-13-4-7-25-12-13/h8,13-14H,1-7,9-12H2,(H,19,24).
What are the key properties of N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide?
N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide has a molecular weight of 346.43 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-oxo-9-(oxolan-3-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 118744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).