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

C17H27N5O2 — CID 56878136

IUPAC4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCn2cnnc2)CCC(=O)N1CC1CC1
InChIInChI=1S/C17H27N5O2/c1-13(2)15-10-21(16(23)5-7-20-11-18-19-12-20)8-6-17(24)22(15)9-14-3-4-14/h11-15H,3-10H2,1-2H3
InChIKeyHUEXVBZDUZCGEB-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.16
Rot. Bonds6

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

4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 56878136) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID56878136
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C)C1CN(C(=O)CCn2cnnc2)CCC(=O)N1CC1CC1
InChIInChI=1S/C17H27N5O2/c1-13(2)15-10-21(16(23)5-7-20-11-18-19-12-20)8-6-17(24)22(15)9-14-3-4-14/h11-15H,3-10H2,1-2H3
InChIKeyHUEXVBZDUZCGEB-UHFFFAOYSA-N
XLogP1.16
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.16
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-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one (CID 56878136) is 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one is CC(C)C1CN(C(=O)CCn2cnnc2)CCC(=O)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is HUEXVBZDUZCGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-13(2)15-10-21(16(23)5-7-20-11-18-19-12-20)8-6-17(24)22(15)9-14-3-4-14/h11-15H,3-10H2,1-2H3.
What are the key properties of 4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-3-propan-2-yl-1-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 333.44 g/mol, XLogP of 1.16, 6 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-[3-(1,2,4-triazol-4-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56878136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).