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

C21H23ClN2O — CID 10043741

IUPAC(2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(N2CCCC2)cc1Cl)N1CCCCc2ccccc21
InChIInChI=1S/C21H23ClN2O/c22-19-15-17(23-12-5-6-13-23)10-11-18(19)21(25)24-14-4-3-8-16-7-1-2-9-20(16)24/h1-2,7,9-11,15H,3-6,8,12-14H2
InChIKeyRZAKPYUKEQXJAW-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.92
Rot. Bonds2

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

(2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10043741) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10043741
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name(2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(N2CCCC2)cc1Cl)N1CCCCc2ccccc21
InChIInChI=1S/C21H23ClN2O/c22-19-15-17(23-12-5-6-13-23)10-11-18(19)21(25)24-14-4-3-8-16-7-1-2-9-20(16)24/h1-2,7,9-11,15H,3-6,8,12-14H2
InChIKeyRZAKPYUKEQXJAW-UHFFFAOYSA-N
XLogP4.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10043741) is (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1ccc(N2CCCC2)cc1Cl)N1CCCCc2ccccc21.
What is the InChIKey of (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is RZAKPYUKEQXJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c22-19-15-17(23-12-5-6-13-23)10-11-18(19)21(25)24-14-4-3-8-16-7-1-2-9-20(16)24/h1-2,7,9-11,15H,3-6,8,12-14H2.
What are the key properties of (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 354.88 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyrrolidin-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10043741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).