4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one

C14H20N4O — CID 176926770

IUPAC4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one
SMILESCC1=C(C)N(C(C)c2cccnc2N)CCC(=O)N1
InChIInChI=1S/C14H20N4O/c1-9-10(2)18(8-6-13(19)17-9)11(3)12-5-4-7-16-14(12)15/h4-5,7,11H,6,8H2,1-3H3,(H2,15,16)(H,17,19)
InChIKeyKPEOSHJFDCVVAS-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.80
Rot. Bonds2

About 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one

4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one (PubChem CID 176926770) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one.

Molecular Properties

Compound Name4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one
PubChem CID176926770
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one
SMILESCC1=C(C)N(C(C)c2cccnc2N)CCC(=O)N1
InChIInChI=1S/C14H20N4O/c1-9-10(2)18(8-6-13(19)17-9)11(3)12-5-4-7-16-14(12)15/h4-5,7,11H,6,8H2,1-3H3,(H2,15,16)(H,17,19)
InChIKeyKPEOSHJFDCVVAS-UHFFFAOYSA-N
XLogP1.80
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one?
The IUPAC name of 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one (CID 176926770) is 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one.
What is the SMILES notation for 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one?
The canonical SMILES for 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one is CC1=C(C)N(C(C)c2cccnc2N)CCC(=O)N1.
What is the InChIKey of 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one?
The InChIKey is KPEOSHJFDCVVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O/c1-9-10(2)18(8-6-13(19)17-9)11(3)12-5-4-7-16-14(12)15/h4-5,7,11H,6,8H2,1-3H3,(H2,15,16)(H,17,19).
What are the key properties of 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one?
4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one has a molecular weight of 260.34 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-3-pyridinyl)ethyl]-2,3-dimethyl-5,6-dihydro-1H-1,4-diazepin-7-one is sourced from PubChem (CID 176926770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).