[2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C22H25ClN2O — CID 10737785

IUPAC[2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)C1
InChIInChI=1S/C22H25ClN2O/c1-16-11-13-24(15-16)18-9-10-19(20(23)14-18)22(26)25-12-5-4-7-17-6-2-3-8-21(17)25/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3
InChIKeyXYFVVVNJTQLXTL-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.17
Rot. Bonds2

About [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

[2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10737785) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10737785
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name[2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESCC1CCN(c2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)C1
InChIInChI=1S/C22H25ClN2O/c1-16-11-13-24(15-16)18-9-10-19(20(23)14-18)22(26)25-12-5-4-7-17-6-2-3-8-21(17)25/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3
InChIKeyXYFVVVNJTQLXTL-UHFFFAOYSA-N
XLogP5.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10737785) is [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is CC1CCN(c2ccc(C(=O)N3CCCCc4ccccc43)c(Cl)c2)C1.
What is the InChIKey of [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is XYFVVVNJTQLXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-16-11-13-24(15-16)18-9-10-19(20(23)14-18)22(26)25-12-5-4-7-17-6-2-3-8-21(17)25/h2-3,6,8-10,14,16H,4-5,7,11-13,15H2,1H3.
What are the key properties of [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
[2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 368.91 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(3-methylpyrrolidin-1-yl)phenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10737785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).