7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile

C16H19N3O — CID 4648429

IUPAC7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile
SMILESCC(Cc1ccccc1)NC1=C(C#N)CCCNC1=O
InChIInChI=1S/C16H19N3O/c1-12(10-13-6-3-2-4-7-13)19-15-14(11-17)8-5-9-18-16(15)20/h2-4,6-7,12,19H,5,8-10H2,1H3,(H,18,20)
InChIKeyJHCOTHWETKZXSU-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.89
Rot. Bonds4

About 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile

7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile (PubChem CID 4648429) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile.

Molecular Properties

Compound Name7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile
PubChem CID4648429
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile
SMILESCC(Cc1ccccc1)NC1=C(C#N)CCCNC1=O
InChIInChI=1S/C16H19N3O/c1-12(10-13-6-3-2-4-7-13)19-15-14(11-17)8-5-9-18-16(15)20/h2-4,6-7,12,19H,5,8-10H2,1H3,(H,18,20)
InChIKeyJHCOTHWETKZXSU-UHFFFAOYSA-N
XLogP1.89
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile?
The IUPAC name of 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile (CID 4648429) is 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile.
What is the SMILES notation for 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile?
The canonical SMILES for 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile is CC(Cc1ccccc1)NC1=C(C#N)CCCNC1=O.
What is the InChIKey of 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile?
The InChIKey is JHCOTHWETKZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12(10-13-6-3-2-4-7-13)19-15-14(11-17)8-5-9-18-16(15)20/h2-4,6-7,12,19H,5,8-10H2,1H3,(H,18,20).
What are the key properties of 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile?
7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile has a molecular weight of 269.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-(1-phenylpropan-2-ylamino)-1,2,3,4-tetrahydroazepine-5-carbonitrile is sourced from PubChem (CID 4648429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).