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

C22H21F2N5O — CID 171630234

IUPAC4-[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(N3CCOC(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)
InChIKeyAYQCUZDTFMPMKY-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.39
Rot. Bonds2

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

4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine (PubChem CID 171630234) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine.

Molecular Properties

Compound Name4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine
PubChem CID171630234
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name4-[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(N3CCOC(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)
InChIKeyAYQCUZDTFMPMKY-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
The IUPAC name of 4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine (CID 171630234) is 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 4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
The canonical SMILES for 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(N3CCOC(C)C3)cc1-2.
What is the InChIKey of 4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
The InChIKey is AYQCUZDTFMPMKY-UHFFFAOYSA-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).
What are the key properties of 4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2-methylmorpholine?
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 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 171630234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).