2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid

C22H21ClN2O3 — CID 15129926

IUPAC2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid
SMILESCCCCc1nc(Cl)c2n1Cc1ccc(-c3ccccc3C(=O)O)cc1OC2
InChIInChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)18-13-28-19-11-14(9-10-15(19)12-25(18)20)16-6-4-5-7-17(16)22(26)27/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,26,27)
InChIKeySOSGRPPRPMLBMN-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.18
Rot. Bonds5

About 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid

2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid (PubChem CID 15129926) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid.

Molecular Properties

Compound Name2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid
PubChem CID15129926
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid
SMILESCCCCc1nc(Cl)c2n1Cc1ccc(-c3ccccc3C(=O)O)cc1OC2
InChIInChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)18-13-28-19-11-14(9-10-15(19)12-25(18)20)16-6-4-5-7-17(16)22(26)27/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,26,27)
InChIKeySOSGRPPRPMLBMN-UHFFFAOYSA-N
XLogP5.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid?
The IUPAC name of 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid (CID 15129926) is 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid.
What is the SMILES notation for 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid?
The canonical SMILES for 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid is CCCCc1nc(Cl)c2n1Cc1ccc(-c3ccccc3C(=O)O)cc1OC2.
What is the InChIKey of 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid?
The InChIKey is SOSGRPPRPMLBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)18-13-28-19-11-14(9-10-15(19)12-25(18)20)16-6-4-5-7-17(16)22(26)27/h4-7,9-11H,2-3,8,12-13H2,1H3,(H,26,27).
What are the key properties of 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid?
2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid has a molecular weight of 396.87 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3-chloro-4,10-dihydroimidazo[5,1-c][1,4]benzoxazepin-7-yl)benzoic acid is sourced from PubChem (CID 15129926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).