N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide

C16H23ClN4O2 — CID 167929823

IUPACN-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC1CC(=O)NCCN1C(=O)NCC(C)(C)c1ccc(Cl)cn1
InChIInChI=1S/C16H23ClN4O2/c1-11-8-14(22)18-6-7-21(11)15(23)20-10-16(2,3)13-5-4-12(17)9-19-13/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyDJFSARJOVCKSON-UHFFFAOYSA-N
MW338.84 g/mol
LogP1.93
Rot. Bonds3

About N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide

N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 167929823) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide
PubChem CID167929823
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC NameN-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide
SMILESCC1CC(=O)NCCN1C(=O)NCC(C)(C)c1ccc(Cl)cn1
InChIInChI=1S/C16H23ClN4O2/c1-11-8-14(22)18-6-7-21(11)15(23)20-10-16(2,3)13-5-4-12(17)9-19-13/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,22)(H,20,23)
InChIKeyDJFSARJOVCKSON-UHFFFAOYSA-N
XLogP1.93
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide (CID 167929823) is N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide is CC1CC(=O)NCCN1C(=O)NCC(C)(C)c1ccc(Cl)cn1.
What is the InChIKey of N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide?
The InChIKey is DJFSARJOVCKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-11-8-14(22)18-6-7-21(11)15(23)20-10-16(2,3)13-5-4-12(17)9-19-13/h4-5,9,11H,6-8,10H2,1-3H3,(H,18,22)(H,20,23).
What are the key properties of N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide?
N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 338.84 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chloro-2-pyridinyl)-2-methylpropyl]-7-methyl-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167929823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).