4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one

C16H25N5O2 — CID 56893482

IUPAC4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)Cn2cncn2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H25N5O2/c1-12(2)14-8-19(16(23)9-20-11-17-10-18-20)6-5-15(22)21(14)7-13-3-4-13/h10-14H,3-9H2,1-2H3
InChIKeyCGGQXWFLPFTBJY-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.77
Rot. Bonds5

About 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one

4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one (PubChem CID 56893482) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
PubChem CID56893482
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)Cn2cncn2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H25N5O2/c1-12(2)14-8-19(16(23)9-20-11-17-10-18-20)6-5-15(22)21(14)7-13-3-4-13/h10-14H,3-9H2,1-2H3
InChIKeyCGGQXWFLPFTBJY-UHFFFAOYSA-N
XLogP0.77
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one (CID 56893482) is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one is CC(C)C1CN(C(=O)Cn2cncn2)CCC(=O)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
The InChIKey is CGGQXWFLPFTBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-12(2)14-8-19(16(23)9-20-11-17-10-18-20)6-5-15(22)21(14)7-13-3-4-13/h10-14H,3-9H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one has a molecular weight of 319.41 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56893482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).