(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C21H20N2O — CID 10591515

IUPAC(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCCCc2ccccc21
InChIInChI=1S/C21H20N2O/c24-21(18-10-12-19(13-11-18)22-14-5-6-15-22)23-16-4-3-8-17-7-1-2-9-20(17)23/h1-2,5-7,9-15H,3-4,8,16H2
InChIKeySLJQQDAMYWYOQG-UHFFFAOYSA-N
MW316.40 g/mol
LogP4.46
Rot. Bonds2

About (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10591515) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10591515
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCCCc2ccccc21
InChIInChI=1S/C21H20N2O/c24-21(18-10-12-19(13-11-18)22-14-5-6-15-22)23-16-4-3-8-17-7-1-2-9-20(17)23/h1-2,5-7,9-15H,3-4,8,16H2
InChIKeySLJQQDAMYWYOQG-UHFFFAOYSA-N
XLogP4.46
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
CID 26911087
3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-3-yl)methanone
CID 110762715
[4-(4-benzylanilino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 171678806
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
3-hydroxy-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]benzamide
CID 19607809
2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608007

Frequently Asked Questions

What is the IUPAC name of (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10591515) is (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1ccc(-n2cccc2)cc1)N1CCCCc2ccccc21.
What is the InChIKey of (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is SLJQQDAMYWYOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c24-21(18-10-12-19(13-11-18)22-14-5-6-15-22)23-16-4-3-8-17-7-1-2-9-20(17)23/h1-2,5-7,9-15H,3-4,8,16H2.
What are the key properties of (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10591515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).