4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

C16H26N4O — CID 56869006

IUPAC4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(Cc2cnc[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H26N4O/c1-12(2)15-10-19(9-14-7-17-11-18-14)6-5-16(21)20(15)8-13-3-4-13/h7,11-13,15H,3-6,8-10H2,1-2H3,(H,17,18)
InChIKeyURZYFJDBPSVZEI-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.88
Rot. Bonds5

About 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one

4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56869006) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56869006
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)C1CN(Cc2cnc[nH]2)CCC(=O)N1CC1CC1
InChIInChI=1S/C16H26N4O/c1-12(2)15-10-19(9-14-7-17-11-18-14)6-5-16(21)20(15)8-13-3-4-13/h7,11-13,15H,3-6,8-10H2,1-2H3,(H,17,18)
InChIKeyURZYFJDBPSVZEI-UHFFFAOYSA-N
XLogP1.88
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 56869006) is 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(Cc2cnc[nH]2)CCC(=O)N1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is URZYFJDBPSVZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-12(2)15-10-19(9-14-7-17-11-18-14)6-5-16(21)20(15)8-13-3-4-13/h7,11-13,15H,3-6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 290.41 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-(1H-imidazol-5-ylmethyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56869006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).