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

C20H17F2N5O — CID 170547168

IUPAC4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2ccc(N3CCOCC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C20H17F2N5O/c21-14-2-1-3-15(22)18(14)20-24-16-5-4-12(27-6-8-28-9-7-27)10-13(16)19-17(25-20)11-23-26-19/h1-5,10-11H,6-9H2,(H,23,26)(H,24,25)
InChIKeyJWUZJOLULJKVAQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.70
Rot. Bonds2

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

4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine (PubChem CID 170547168) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
PubChem CID170547168
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2ccc(N3CCOCC3)cc2-c2[nH]ncc2N1
InChIInChI=1S/C20H17F2N5O/c21-14-2-1-3-15(22)18(14)20-24-16-5-4-12(27-6-8-28-9-7-27)10-13(16)19-17(25-20)11-23-26-19/h1-5,10-11H,6-9H2,(H,23,26)(H,24,25)
InChIKeyJWUZJOLULJKVAQ-UHFFFAOYSA-N
XLogP3.70
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
CID 139013237
1-(2,4-Difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethylamino)phenyl]urea
CID 66927938
6-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494275
8-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494302
3-(3-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494327
3-(2-fluoro-4-morpholin-4-ylanilino)-1-methyl-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494351
5-fluoro-1-methyl-3-(4-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494352
1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 143500418
1-[5-[(7aS)-6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-3-(2-fluorophenyl)urea
CID 143600694
1-(2,5-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 143600812
(2Z,6E)-8-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-7-[(E)-morpholin-4-yliminomethyl]-4,5-dihydroazocine-6,8-diamine
CID 143665390
5-fluoro-1-methyl-3-(2-morpholin-4-ylanilino)-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 146479489

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The IUPAC name of 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine (CID 170547168) is 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine.
What is the SMILES notation for 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The canonical SMILES for 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine is Fc1cccc(F)c1C1=Nc2ccc(N3CCOCC3)cc2-c2[nH]ncc2N1.
What is the InChIKey of 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
The InChIKey is JWUZJOLULJKVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c21-14-2-1-3-15(22)18(14)20-24-16-5-4-12(27-6-8-28-9-7-27)10-13(16)19-17(25-20)11-23-26-19/h1-5,10-11H,6-9H2,(H,23,26)(H,24,25).
What are the key properties of 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine?
4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine has a molecular weight of 381.39 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine is sourced from PubChem (CID 170547168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).