7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

C16H20N2O2 — CID 68735358

IUPAC7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)CC1c2ccc(C#N)cc2CCCN1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)8-15-14-6-5-12(10-17)9-13(14)4-3-7-18(15)16(19)20/h5-6,9,11,15H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyBFSUXMDYVDGGFF-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.57
Rot. Bonds2

About 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid

7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (PubChem CID 68735358) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
PubChem CID68735358
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
SMILESCC(C)CC1c2ccc(C#N)cc2CCCN1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)8-15-14-6-5-12(10-17)9-13(14)4-3-7-18(15)16(19)20/h5-6,9,11,15H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyBFSUXMDYVDGGFF-UHFFFAOYSA-N
XLogP3.57
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-hydroxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68884922
5-(2-methylpropanoyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 146424595
2-tert-butyl-1-ethyl-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 154403125
1-(2-methylpropyl)-6-(3-tritylbenzimidazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68850467
5-(N'-hydroxycarbamimidoyl)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 173060580
methyl 2-(6-cyano-3,4-dihydro-2H-quinolin-1-yl)acetate
CID 122149581
5-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67284202
1-(2-methylpropyl)-6-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69383887
5-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 131174975
2-[(4-cyanophenyl)methoxy]piperidine-1-carboxylic acid
CID 68790675
(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97088774
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 55484019

Frequently Asked Questions

What is the IUPAC name of 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The IUPAC name of 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid (CID 68735358) is 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid.
What is the SMILES notation for 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The canonical SMILES for 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is CC(C)CC1c2ccc(C#N)cc2CCCN1C(=O)O.
What is the InChIKey of 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
The InChIKey is BFSUXMDYVDGGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)8-15-14-6-5-12(10-17)9-13(14)4-3-7-18(15)16(19)20/h5-6,9,11,15H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid?
7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyano-1-(2-methylpropyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid is sourced from PubChem (CID 68735358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).