[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone

C23H24ClN5O2 — CID 70979178

IUPAC[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
SMILESCc1nnc2n1-c1ccc(C(=O)N3CCOCC3)cc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C23H24ClN5O2/c1-15-14-28(19-6-4-18(24)5-7-19)21-13-17(23(30)27-9-11-31-12-10-27)3-8-20(21)29-16(2)25-26-22(15)29/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyXSFSPCZXJDJIBA-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.96
Rot. Bonds2

About [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone

[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone (PubChem CID 70979178) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
PubChem CID70979178
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
SMILESCc1nnc2n1-c1ccc(C(=O)N3CCOCC3)cc1N(c1ccc(Cl)cc1)CC2C
InChIInChI=1S/C23H24ClN5O2/c1-15-14-28(19-6-4-18(24)5-7-19)21-13-17(23(30)27-9-11-31-12-10-27)3-8-20(21)29-16(2)25-26-22(15)29/h3-8,13,15H,9-12,14H2,1-2H3
InChIKeyXSFSPCZXJDJIBA-UHFFFAOYSA-N
XLogP3.96
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone
CID 70979061
(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine
CID 70979758
2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)isoindole-1,3-dione
CID 2100384
(4-chlorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267909
[6-(4-chlorophenyl)-1-methyl-1,2,3,3a,4,5-hexahydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-8-yl]-pyrrolidin-1-ylmethanone
CID 130253991
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
2-[4-[(4R)-6-(5-chloro-2-pyridinyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetamide
CID 71003592
4-chloro-N-[2-methyl-5-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 99637235
(4-chloro-3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 26583462
3-chloro-1-(4-chlorophenyl)-4-[2-methyl-5-(morpholine-4-carbonyl)anilino]pyrrole-2,5-dione
CID 1407609
[5-amino-1-(4-chlorophenyl)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 82188848
[4-[8-(4-chlorophenyl)-3-methylpyrazolo[4,3-c]quinolin-1-yl]phenyl]-morpholin-4-ylmethanone
CID 134438324

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone (CID 70979178) is [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone is Cc1nnc2n1-c1ccc(C(=O)N3CCOCC3)cc1N(c1ccc(Cl)cc1)CC2C.
What is the InChIKey of [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone?
The InChIKey is XSFSPCZXJDJIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-15-14-28(19-6-4-18(24)5-7-19)21-13-17(23(30)27-9-11-31-12-10-27)3-8-20(21)29-16(2)25-26-22(15)29/h3-8,13,15H,9-12,14H2,1-2H3.
What are the key properties of [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone?
[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 437.93 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 70979178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).