(2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine

C22H21F2N5O — CID 171630178

IUPAC(2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCO[C@@H](C)C3)cc1-2
InChIInChI=1S/C22H21F2N5O/c1-12-11-29(8-9-30-12)14-6-7-18-15(10-14)21-20(13(2)27-28-21)26-22(25-18)19-16(23)4-3-5-17(19)24/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,26)(H,27,28)/t12-/m0/s1
InChIKeyAYQCUZDTFMPMKY-LBPRGKRZSA-N
MW409.44 g/mol
LogP4.39
Rot. Bonds2

About (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine

(2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine (PubChem CID 171630178) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
PubChem CID171630178
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name(2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCO[C@@H](C)C3)cc1-2
InChIInChI=1S/C22H21F2N5O/c1-12-11-29(8-9-30-12)14-6-7-18-15(10-14)21-20(13(2)27-28-21)26-22(25-18)19-16(23)4-3-5-17(19)24/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,26)(H,27,28)/t12-/m0/s1
InChIKeyAYQCUZDTFMPMKY-LBPRGKRZSA-N
XLogP4.39
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,6-difluorophenyl)-3-methyl-1-(oxan-2-yl)-6H-pyrazolo[4,5-d][1,3]benzodiazepine
CID 163404761
5-(2,6-Difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 166043298
4-[5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 170547168
5-(2,6-Difluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547199
4-[5-(2-Chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 170547205
4-[5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-8-yl]morpholine
CID 170547209
9-(4,4-Difluoropiperidin-1-yl)-5-(2,4,6-trifluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547267
4-[5-(2,6-Difluorophenyl)-8-fluoro-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630044
2-[[5-(2,6-difluorophenyl)-9-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-6H-pyrazolo[4,5-d][1,3]benzodiazepin-1-yl]methoxy]ethyl-trimethylsilane
CID 171630051
4-[5-(3-Chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630053
4-[5-(2,6-Difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
5-(2,6-Difluorophenyl)-9-[4-(2-fluoroethyl)piperazin-1-yl]-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 171630102

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
The IUPAC name of (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine (CID 171630178) is (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine.
What is the SMILES notation for (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
The canonical SMILES for (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(N3CCO[C@@H](C)C3)cc1-2.
What is the InChIKey of (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
The InChIKey is AYQCUZDTFMPMKY-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F2N5O/c1-12-11-29(8-9-30-12)14-6-7-18-15(10-14)21-20(13(2)27-28-21)26-22(25-18)19-16(23)4-3-5-17(19)24/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,26)(H,27,28)/t12-/m0/s1.
What are the key properties of (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
(2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine has a molecular weight of 409.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine is sourced from PubChem (CID 171630178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).