ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one

C21H41NO — CID 162282637

IUPACethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one
SMILESCC.CC(C)C.CC(C)C1=CC(=O)NCC(C(C)C)=C1C(C)C
InChIInChI=1S/C15H25NO.C4H10.C2H6/c1-9(2)12-7-14(17)16-8-13(10(3)4)15(12)11(5)6;1-4(2)3;1-2/h7,9-11H,8H2,1-6H3,(H,16,17);4H,1-3H3;1-2H3
InChIKeyVLCVPMAHFQBEES-UHFFFAOYSA-N
MW323.57 g/mol
LogP6.00
Rot. Bonds3

About ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one

ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one (PubChem CID 162282637) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one.

Molecular Properties

Compound Nameethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one
PubChem CID162282637
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Nameethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one
SMILESCC.CC(C)C.CC(C)C1=CC(=O)NCC(C(C)C)=C1C(C)C
InChIInChI=1S/C15H25NO.C4H10.C2H6/c1-9(2)12-7-14(17)16-8-13(10(3)4)15(12)11(5)6;1-4(2)3;1-2/h7,9-11H,8H2,1-6H3,(H,16,17);4H,1-3H3;1-2H3
InChIKeyVLCVPMAHFQBEES-UHFFFAOYSA-N
XLogP6.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-methoxy-1,2-dihydropyrrol-5-one;2-methylpropane
CID 143943100
4-ethyl-3-propan-2-yl-1,2-dihydropyrrol-5-one
CID 86044242
ethane;1,2,3,4-tetra(propan-2-yl)cyclohexa-1,3-diene
CID 167536251
ethane;3-prop-2-enoxy-1,2-dihydropyrrol-5-one
CID 142849280
ethane;bis(2-methylpropane);4,5,6-tri(propan-2-yl)-1,3-dihydro-1,3-diazepin-2-one
CID 167544261
3-(2,4-dimethylpent-1-en-3-yl)-1,2-dihydropyrrol-5-one
CID 167081202
2,3-di(propan-2-yl)cyclopent-2-en-1-one
CID 18551295
aziridin-2-one
CID 158991665
3-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-1,2-dihydropyrrol-5-one
CID 58431013
2-ethyl-1,3-di(propan-2-yl)cyclohexa-1,3-diene
CID 153335086
ethane;methane;2-methylpropane;1,3,4,5,6-penta(propan-2-yl)-2,7-dihydroazepine
CID 167638012
tert-butyl formate;3-hydroxy-1,2-dihydropyrrol-5-one
CID 174713800

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one?
The IUPAC name of ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one (CID 162282637) is ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one.
What is the SMILES notation for ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one?
The canonical SMILES for ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one is CC.CC(C)C.CC(C)C1=CC(=O)NCC(C(C)C)=C1C(C)C.
What is the InChIKey of ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one?
The InChIKey is VLCVPMAHFQBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO.C4H10.C2H6/c1-9(2)12-7-14(17)16-8-13(10(3)4)15(12)11(5)6;1-4(2)3;1-2/h7,9-11H,8H2,1-6H3,(H,16,17);4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one?
ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one has a molecular weight of 323.57 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;3,4,5-tri(propan-2-yl)-1,2-dihydroazepin-7-one is sourced from PubChem (CID 162282637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).