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

C18H30N4O — CID 56880311

IUPAC4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccnn1CCN1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H30N4O/c1-14(2)17-13-20(10-11-22-15(3)6-8-19-22)9-7-18(23)21(17)12-16-4-5-16/h6,8,14,16-17H,4-5,7,9-13H2,1-3H3
InChIKeySKLMEQQYNOWHQQ-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.16
Rot. Bonds6

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

4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56880311) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID56880311
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccnn1CCN1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H30N4O/c1-14(2)17-13-20(10-11-22-15(3)6-8-19-22)9-7-18(23)21(17)12-16-4-5-16/h6,8,14,16-17H,4-5,7,9-13H2,1-3H3
InChIKeySKLMEQQYNOWHQQ-UHFFFAOYSA-N
XLogP2.16
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56880311) is 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1ccnn1CCN1CCC(=O)N(CC2CC2)C(C(C)C)C1.
What is the InChIKey of 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is SKLMEQQYNOWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14(2)17-13-20(10-11-22-15(3)6-8-19-22)9-7-18(23)21(17)12-16-4-5-16/h6,8,14,16-17H,4-5,7,9-13H2,1-3H3.
What are the key properties of 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 318.47 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-[2-(5-methylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56880311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).