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

C21H18ClF2N5O — CID 171630053

IUPAC4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
SMILESCc1[nH]nc2c1N=C(c1c(F)ccc(Cl)c1F)Nc1ccc(N3CCOCC3)cc1-2
InChIInChI=1S/C21H18ClF2N5O/c1-11-19-20(28-27-11)13-10-12(29-6-8-30-9-7-29)2-5-16(13)25-21(26-19)17-15(23)4-3-14(22)18(17)24/h2-5,10H,6-9H2,1H3,(H,25,26)(H,27,28)
InChIKeyJXSJZTCCIBBXKY-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.66
Rot. Bonds2

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

4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine (PubChem CID 171630053) has the molecular formula C21H18ClF2N5O and a molecular weight of 429.86 g/mol. Its IUPAC name is 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine.

Molecular Properties

Compound Name4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
PubChem CID171630053
Molecular FormulaC21H18ClF2N5O
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
SMILESCc1[nH]nc2c1N=C(c1c(F)ccc(Cl)c1F)Nc1ccc(N3CCOCC3)cc1-2
InChIInChI=1S/C21H18ClF2N5O/c1-11-19-20(28-27-11)13-10-12(29-6-8-30-9-7-29)2-5-16(13)25-21(26-19)17-15(23)4-3-14(22)18(17)24/h2-5,10H,6-9H2,1H3,(H,25,26)(H,27,28)
InChIKeyJXSJZTCCIBBXKY-UHFFFAOYSA-N
XLogP4.66
TPSA65.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6R)-4-[2-(3-chlorophenyl)-4-fluoro-3-(5-methyl-1H-pyrazol-3-yl)phenyl]-2,6-dimethylmorpholine
CID 141183238
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
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-(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
4-[5-(2,6-Difluorophenyl)-7-fluoro-3-methyl-2,4-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630137
4-[3-Methyl-5-(2,4,6-trifluorophenyl)-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630158

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The IUPAC name of 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine (CID 171630053) is 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine.
What is the SMILES notation for 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The canonical SMILES for 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine is Cc1[nH]nc2c1N=C(c1c(F)ccc(Cl)c1F)Nc1ccc(N3CCOCC3)cc1-2.
What is the InChIKey of 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
The InChIKey is JXSJZTCCIBBXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O/c1-11-19-20(28-27-11)13-10-12(29-6-8-30-9-7-29)2-5-16(13)25-21(26-19)17-15(23)4-3-14(22)18(17)24/h2-5,10H,6-9H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine?
4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine has a molecular weight of 429.86 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepin-9-yl]morpholine is sourced from PubChem (CID 171630053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).