(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone

C22H23Cl2N3O — CID 71661224

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone
SMILESO=C([C@@H]1CCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C22H23Cl2N3O/c23-16-5-8-18(24)15(13-16)14-25-10-9-21(25)22(28)27-12-11-26(17-6-7-17)19-3-1-2-4-20(19)27/h1-5,8,13,17,21H,6-7,9-12,14H2/t21-/m0/s1
InChIKeyBTNOINVKCYMFRV-NRFANRHFSA-N
MW416.35 g/mol
LogP4.58
Rot. Bonds4

About (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone (PubChem CID 71661224) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone
PubChem CID71661224
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone
SMILESO=C([C@@H]1CCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C22H23Cl2N3O/c23-16-5-8-18(24)15(13-16)14-25-10-9-21(25)22(28)27-12-11-26(17-6-7-17)19-3-1-2-4-20(19)27/h1-5,8,13,17,21H,6-7,9-12,14H2/t21-/m0/s1
InChIKeyBTNOINVKCYMFRV-NRFANRHFSA-N
XLogP4.58
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(4R)-3-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-4-yl]methanone
CID 71660821
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(3R)-4-[(2,5-dichlorophenyl)methyl]thiomorpholin-3-yl]methanone
CID 71660822
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(3S)-4-[(2,5-dichlorophenyl)methyl]morpholin-3-yl]methanone
CID 71660823
1-cyclopropyl-4-[[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-methoxypyrrolidin-2-yl]carbonyl]-1,2,3,4-tetrahydroquinoxaline
CID 71660960
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4R)-1-[(2,5-dichlorophenyl)methyl]-4-fluoropyrrolidin-2-yl]methanone
CID 71660979
(4-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)((2S,4S)-1-(2,5-dichlorobenzyl)-4-fluoropyrrolidin-2-yl)methanone
CID 71661185
(S)-(4-cyclopropyl-3,4-dihydroquinoxalin-1(2H)-yl)(1-(2,5-dichlorobenzyl) pyrrolidin-2-yl)methanone
CID 71661220
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone
CID 118093410
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S,4S)-1-[(2,5-dichlorophenyl)methyl]-4-methoxypyrrolidin-2-yl]methanone
CID 118093420
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-2-methylpyrrolidin-2-yl]methanone
CID 118093441
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(4R)-3-[(2,5-dichlorophenyl)methyl]-2,2-dimethyl-1,3-thiazolidin-4-yl]methanone
CID 118093510
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanone
CID 71661222

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone (CID 71661224) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone is O=C([C@@H]1CCN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone?
The InChIKey is BTNOINVKCYMFRV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c23-16-5-8-18(24)15(13-16)14-25-10-9-21(25)22(28)27-12-11-26(17-6-7-17)19-3-1-2-4-20(19)27/h1-5,8,13,17,21H,6-7,9-12,14H2/t21-/m0/s1.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone has a molecular weight of 416.35 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]azetidin-2-yl]methanone is sourced from PubChem (CID 71661224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).