1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

C18H25N7O — CID 56893827

IUPAC1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C18H25N7O/c26-17(4-3-9-25-14-19-12-22-25)23-10-5-15-16(6-11-23)20-13-21-18(15)24-7-1-2-8-24/h12-14H,1-11H2
InChIKeyFAZMSIDZMBAADX-UHFFFAOYSA-N
MW355.45 g/mol
LogP1.08
Rot. Bonds5

About 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one

1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 56893827) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID56893827
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCc2ncnc(N3CCCC3)c2CC1
InChIInChI=1S/C18H25N7O/c26-17(4-3-9-25-14-19-12-22-25)23-10-5-15-16(6-11-23)20-13-21-18(15)24-7-1-2-8-24/h12-14H,1-11H2
InChIKeyFAZMSIDZMBAADX-UHFFFAOYSA-N
XLogP1.08
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one (CID 56893827) is 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCc2ncnc(N3CCCC3)c2CC1.
What is the InChIKey of 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is FAZMSIDZMBAADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c26-17(4-3-9-25-14-19-12-22-25)23-10-5-15-16(6-11-23)20-13-21-18(15)24-7-1-2-8-24/h12-14H,1-11H2.
What are the key properties of 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one?
1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 355.45 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 56893827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).