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

C21H18F3N5O — CID 171630158

IUPAC4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
SMILESCc1[nH]nc2c1N=C(c1c(F)cc(F)cc1F)Nc1ccc(N3CCOCC3)cc1-2
InChIInChI=1S/C21H18F3N5O/c1-11-19-20(28-27-11)14-10-13(29-4-6-30-7-5-29)2-3-17(14)25-21(26-19)18-15(23)8-12(22)9-16(18)24/h2-3,8-10H,4-7H2,1H3,(H,25,26)(H,27,28)
InChIKeyUJBBGCVPOSJYNX-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.14
Rot. Bonds2

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

4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine (PubChem CID 171630158) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine.

Molecular Properties

Compound Name4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
PubChem CID171630158
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
SMILESCc1[nH]nc2c1N=C(c1c(F)cc(F)cc1F)Nc1ccc(N3CCOCC3)cc1-2
InChIInChI=1S/C21H18F3N5O/c1-11-19-20(28-27-11)14-10-13(29-4-6-30-7-5-29)2-3-17(14)25-21(26-19)18-15(23)8-12(22)9-16(18)24/h2-3,8-10H,4-7H2,1H3,(H,25,26)(H,27,28)
InChIKeyUJBBGCVPOSJYNX-UHFFFAOYSA-N
XLogP4.14
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The IUPAC name of 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine (CID 171630158) is 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine.
What is the SMILES notation for 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The canonical SMILES for 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine is Cc1[nH]nc2c1N=C(c1c(F)cc(F)cc1F)Nc1ccc(N3CCOCC3)cc1-2.
What is the InChIKey of 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The InChIKey is UJBBGCVPOSJYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-11-19-20(28-27-11)14-10-13(29-4-6-30-7-5-29)2-3-17(14)25-21(26-19)18-15(23)8-12(22)9-16(18)24/h2-3,8-10H,4-7H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine has a molecular weight of 413.40 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine is sourced from PubChem (CID 171630158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).