(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone

C22H22ClN3O2 — CID 45209944

IUPAC(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCCC1CN(C(=O)c2cccc(Cn3cccn3)c2)Cc2ccc(Cl)cc2O1
InChIInChI=1S/C22H22ClN3O2/c1-2-20-15-25(14-18-7-8-19(23)12-21(18)28-20)22(27)17-6-3-5-16(11-17)13-26-10-4-9-24-26/h3-12,20H,2,13-15H2,1H3
InChIKeyXTYJSRSASRFIDJ-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.40
Rot. Bonds4

About (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone

(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 45209944) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
PubChem CID45209944
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
SMILESCCC1CN(C(=O)c2cccc(Cn3cccn3)c2)Cc2ccc(Cl)cc2O1
InChIInChI=1S/C22H22ClN3O2/c1-2-20-15-25(14-18-7-8-19(23)12-21(18)28-20)22(27)17-6-3-5-16(11-17)13-26-10-4-9-24-26/h3-12,20H,2,13-15H2,1H3
InChIKeyXTYJSRSASRFIDJ-UHFFFAOYSA-N
XLogP4.40
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763249
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35763250
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
[3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 156607219
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 19291224
2-[(3S)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidin-3-yl]benzoic acid
CID 95724669
(4-phenyl-1,4-diazepan-1-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 70775196
[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 97434812
3-chloro-N'-[4-(pyrazol-1-ylmethyl)benzoyl]benzohydrazide
CID 17468530
[3-(chloromethyl)phenyl]-(2-ethyl-1,4-oxazepan-4-yl)methanone
CID 114218306
[(3S)-3-hydroxy-3-phenylpyrrolidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 95147815
[3-(pyrazol-1-ylmethyl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 70744403

Frequently Asked Questions

What is the IUPAC name of (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone (CID 45209944) is (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone is CCC1CN(C(=O)c2cccc(Cn3cccn3)c2)Cc2ccc(Cl)cc2O1.
What is the InChIKey of (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
The InChIKey is XTYJSRSASRFIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-2-20-15-25(14-18-7-8-19(23)12-21(18)28-20)22(27)17-6-3-5-16(11-17)13-26-10-4-9-24-26/h3-12,20H,2,13-15H2,1H3.
What are the key properties of (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone?
(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 395.89 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[3-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 45209944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).