1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one

C18H24N6O2 — CID 56898442

IUPAC1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H24N6O2/c25-17(4-9-24-6-1-5-21-24)22-7-2-15-16(3-8-22)19-14-20-18(15)23-10-12-26-13-11-23/h1,5-6,14H,2-4,7-13H2
InChIKeyLEHAPXPIVURCPR-UHFFFAOYSA-N
MW356.43 g/mol
LogP0.53
Rot. Bonds4

About 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one

1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one (PubChem CID 56898442) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one
PubChem CID56898442
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one
SMILESO=C(CCn1cccn1)N1CCc2ncnc(N3CCOCC3)c2CC1
InChIInChI=1S/C18H24N6O2/c25-17(4-9-24-6-1-5-21-24)22-7-2-15-16(3-8-22)19-14-20-18(15)23-10-12-26-13-11-23/h1,5-6,14H,2-4,7-13H2
InChIKeyLEHAPXPIVURCPR-UHFFFAOYSA-N
XLogP0.53
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one?
The IUPAC name of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one (CID 56898442) is 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one.
What is the SMILES notation for 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one?
The canonical SMILES for 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one is O=C(CCn1cccn1)N1CCc2ncnc(N3CCOCC3)c2CC1.
What is the InChIKey of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one?
The InChIKey is LEHAPXPIVURCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c25-17(4-9-24-6-1-5-21-24)22-7-2-15-16(3-8-22)19-14-20-18(15)23-10-12-26-13-11-23/h1,5-6,14H,2-4,7-13H2.
What are the key properties of 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one?
1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one has a molecular weight of 356.43 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-pyrazol-1-ylpropan-1-one is sourced from PubChem (CID 56898442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).