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

C20H16ClF2N5O — CID 171630248

IUPAC4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(N3CCOCC3)ccc2N1
InChIInChI=1S/C20H16ClF2N5O/c21-19-18-17(26-27-19)12-10-11(28-6-8-29-9-7-28)4-5-15(12)24-20(25-18)16-13(22)2-1-3-14(16)23/h1-5,10H,6-9H2,(H,24,25)(H,26,27)
InChIKeyHFHMRYSDKSOEPM-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.35
Rot. Bonds2

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

4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine (PubChem CID 171630248) has the molecular formula C20H16ClF2N5O and a molecular weight of 415.83 g/mol. Its IUPAC name is 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine.

Molecular Properties

Compound Name4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
PubChem CID171630248
Molecular FormulaC20H16ClF2N5O
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Name4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(N3CCOCC3)ccc2N1
InChIInChI=1S/C20H16ClF2N5O/c21-19-18-17(26-27-19)12-10-11(28-6-8-29-9-7-28)4-5-15(12)24-20(25-18)16-13(22)2-1-3-14(16)23/h1-5,10H,6-9H2,(H,24,25)(H,26,27)
InChIKeyHFHMRYSDKSOEPM-UHFFFAOYSA-N
XLogP4.35
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 166043282
4-[5-(2,6-Difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 170547168
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
5-(2-Chloro-6-fluorophenyl)-9-(4,4-difluoropiperidin-1-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine
CID 170547235
4-[5-(2,6-Difluorophenyl)-8-fluoro-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630044
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
5-(2,6-Difluorophenyl)-3-methyl-9-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 171630121
(2S,6S)-4-[5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]-2,6-dimethylmorpholine
CID 171630124
5-(2,6-Difluorophenyl)-3-methyl-9-[3-(trifluoromethyl)piperazin-1-yl]-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
CID 171630132

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The IUPAC name of 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine (CID 171630248) is 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine.
What is the SMILES notation for 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The canonical SMILES for 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine is Fc1cccc(F)c1C1=Nc2c(n[nH]c2Cl)-c2cc(N3CCOCC3)ccc2N1.
What is the InChIKey of 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The InChIKey is HFHMRYSDKSOEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O/c21-19-18-17(26-27-19)12-10-11(28-6-8-29-9-7-28)4-5-15(12)24-20(25-18)16-13(22)2-1-3-14(16)23/h1-5,10H,6-9H2,(H,24,25)(H,26,27).
What are the key properties of 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine has a molecular weight of 415.83 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(2,6-difluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine is sourced from PubChem (CID 171630248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).