N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide

C18H20N4O2 — CID 166415580

IUPACN-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1ccnn1C)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C18H20N4O2/c1-3-18(24)22(12-15-9-10-19-21(15)2)14-7-8-16-13(11-14)5-4-6-17(23)20-16/h3,7-11H,1,4-6,12H2,2H3,(H,20,23)
InChIKeyCIPMSAKFTTYPND-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.41
Rot. Bonds4

About N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide

N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide (PubChem CID 166415580) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide
PubChem CID166415580
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide
SMILESC=CC(=O)N(Cc1ccnn1C)c1ccc2c(c1)CCCC(=O)N2
InChIInChI=1S/C18H20N4O2/c1-3-18(24)22(12-15-9-10-19-21(15)2)14-7-8-16-13(11-14)5-4-6-17(23)20-16/h3,7-11H,1,4-6,12H2,2H3,(H,20,23)
InChIKeyCIPMSAKFTTYPND-UHFFFAOYSA-N
XLogP2.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-difluoro-5-methylphenyl)-N-[(2-methylpyrazol-3-yl)methyl]prop-2-enamide
CID 166419882
7-sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43165333
3-(2-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-one
CID 103023537
6-[2-(2-methylpyrazol-3-yl)ethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 167970401
7-(2,2-dimethylbutanoyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 62677640
7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 172880259
7-(1-hydroxypentyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 61082820
2-[1-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]cyclohexyl]acetic acid
CID 65240402
4-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115218529
methyl N-methyl-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)carbamate
CID 115190470
7-(2-aminoethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 82190756
N-[3-(dimethylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784514

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide (CID 166415580) is N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide is C=CC(=O)N(Cc1ccnn1C)c1ccc2c(c1)CCCC(=O)N2.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
The InChIKey is CIPMSAKFTTYPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-3-18(24)22(12-15-9-10-19-21(15)2)14-7-8-16-13(11-14)5-4-6-17(23)20-16/h3,7-11H,1,4-6,12H2,2H3,(H,20,23).
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide?
N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide has a molecular weight of 324.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 166415580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).