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

C23H23Cl2F2N3O — CID 118093410

IUPAC(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CC(F)(F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C23H23Cl2F2N3O/c24-16-5-8-18(25)15(11-16)13-28-14-23(26,27)12-21(28)22(31)30-10-9-29(17-6-7-17)19-3-1-2-4-20(19)30/h1-5,8,11,17,21H,6-7,9-10,12-14H2/t21-/m0/s1
InChIKeySBSNCDCBUSICSF-NRFANRHFSA-N
MW466.36 g/mol
LogP5.22
Rot. Bonds4

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

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone (PubChem CID 118093410) has the molecular formula C23H23Cl2F2N3O and a molecular weight of 466.36 g/mol. Its IUPAC name is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone
PubChem CID118093410
Molecular FormulaC23H23Cl2F2N3O
Molecular Weight466.36 g/mol
Exact Mass465.12
IUPAC Name(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CC(F)(F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIInChI=1S/C23H23Cl2F2N3O/c24-16-5-8-18(25)15(11-16)13-28-14-23(26,27)12-21(28)22(31)30-10-9-29(17-6-7-17)19-3-1-2-4-20(19)30/h1-5,8,11,17,21H,6-7,9-10,12-14H2/t21-/m0/s1
InChIKeySBSNCDCBUSICSF-NRFANRHFSA-N
XLogP5.22
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.36
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 71661223
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methyl]-1,3-thiazolidin-2-yl]methanone
CID 71661187
(5S)-5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-one
CID 118093465
[5-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidin-3-yl] benzoate
CID 118093515
[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 118093383
N-[1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropyl]-N-[(2,5-dichlorophenyl)methyl]acetamide
CID 71661038
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-(2,5-dichlorobenzoyl)piperidin-2-yl]methanone
CID 71661221
5-[2,5-dichloro-4-[[4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]pentanoic acid
CID 118093563
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[1-[(2,5-dichlorophenyl)methoxy]cyclobutyl]methanone;(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[3-[(2,5-dichlorophenyl)methoxy]-1-methylsulfonylazetidin-3-yl]methanone
CID 160986881
1-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propyl]-3-[3-[4-[3-[3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]propylcarbamoylamino]propyl]piperazin-1-yl]propyl]urea
CID 118103626
3-[2,5-dichloro-4-[[(2S)-2-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
CID 118093493
3-[2,5-dichloro-4-[[(4R)-4-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)-1,3-thiazolidin-3-yl]methyl]phenyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
CID 118093535

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone?
The IUPAC name of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone (CID 118093410) is (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone.
What is the SMILES notation for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone?
The canonical SMILES for (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone is O=C([C@@H]1CC(F)(F)CN1Cc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21.
What is the InChIKey of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone?
The InChIKey is SBSNCDCBUSICSF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23Cl2F2N3O/c24-16-5-8-18(25)15(11-16)13-28-14-23(26,27)12-21(28)22(31)30-10-9-29(17-6-7-17)19-3-1-2-4-20(19)30/h1-5,8,11,17,21H,6-7,9-10,12-14H2/t21-/m0/s1.
What are the key properties of (4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone?
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-[(2S)-1-[(2,5-dichlorophenyl)methyl]-4,4-difluoropyrrolidin-2-yl]methanone has a molecular weight of 466.36 g/mol, XLogP of 5.22, 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]-4,4-difluoropyrrolidin-2-yl]methanone is sourced from PubChem (CID 118093410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).