8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

C27H25ClN4O3 — CID 68621177

IUPAC8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESO=C(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C27H25ClN4O3/c28-21-8-12-24-20(13-21)15-31(27(33)34)16-25-29-30-26(32(24)25)18-6-9-22(10-7-18)35-23-11-5-17-3-1-2-4-19(17)14-23/h1-5,8,11-14,18,22H,6-7,9-10,15-16H2,(H,33,34)
InChIKeyPEUZVLNWFJRMKA-UHFFFAOYSA-N
MW488.98 g/mol
LogP6.17
Rot. Bonds3

About 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 68621177) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
PubChem CID68621177
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESO=C(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc4ccccc4c3)CC2)C1
InChIInChI=1S/C27H25ClN4O3/c28-21-8-12-24-20(13-21)15-31(27(33)34)16-25-29-30-26(32(24)25)18-6-9-22(10-7-18)35-23-11-5-17-3-1-2-4-19(17)14-23/h1-5,8,11-14,18,22H,6-7,9-10,15-16H2,(H,33,34)
InChIKeyPEUZVLNWFJRMKA-UHFFFAOYSA-N
XLogP6.17
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.98
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-1-[4-(4-cyanophenoxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 68620170
8-chloro-1-(4-ethoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 67372772
8-chloro-1-(4-phenoxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-sulfonic acid
CID 141433487
tert-butyl 8-chloro-1-(4-pyridin-3-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 46235353
8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
CID 154120645
tert-butyl 8-chloro-1-(4-oxocyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 58458742
tert-butyl 8-chloro-1-(4-pyrimidin-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate;tert-butyl 7-chloro-2-sulfanylidene-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 88876266
tert-butyl 8-chloro-1-[4-(3-chloro-2-pyridinyl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 53493750
8-chloro-1-[4-(3-methoxyphenoxy)cyclohexyl]-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;hydrochloride
CID 46234751
N-[(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
CID 154638676
tert-butyl 8-chloro-1-[4-(1,3-thiazol-2-yl)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 54589170
N-[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]acetamide
CID 154638739

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (CID 68621177) is 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.
What is the SMILES notation for 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is O=C(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccc4ccccc4c3)CC2)C1.
What is the InChIKey of 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is PEUZVLNWFJRMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c28-21-8-12-24-20(13-21)15-31(27(33)34)16-25-29-30-26(32(24)25)18-6-9-22(10-7-18)35-23-11-5-17-3-1-2-4-19(17)14-23/h1-5,8,11-14,18,22H,6-7,9-10,15-16H2,(H,33,34).
What are the key properties of 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 488.98 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(4-naphthalen-2-yloxycyclohexyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 68621177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).