8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C26H26ClF2N5O — CID 137485173

IUPAC8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4)C5)C3)C2)c(F)cc1F
InChIInChI=1S/C26H26ClF2N5O/c1-35-23-8-22(19(28)7-20(23)29)33-13-26(14-33)9-16(10-26)25-31-30-24-12-32(18-3-4-18)11-15-6-17(27)2-5-21(15)34(24)25/h2,5-8,16,18H,3-4,9-14H2,1H3
InChIKeyFBYPGNWDYIURCR-UHFFFAOYSA-N
MW497.98 g/mol
LogP5.07
Rot. Bonds4

About 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485173) has the molecular formula C26H26ClF2N5O and a molecular weight of 497.98 g/mol. Its IUPAC name is 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485173
Molecular FormulaC26H26ClF2N5O
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCOc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4)C5)C3)C2)c(F)cc1F
InChIInChI=1S/C26H26ClF2N5O/c1-35-23-8-22(19(28)7-20(23)29)33-13-26(14-33)9-16(10-26)25-31-30-24-12-32(18-3-4-18)11-15-6-17(27)2-5-21(15)34(24)25/h2,5-8,16,18H,3-4,9-14H2,1H3
InChIKeyFBYPGNWDYIURCR-UHFFFAOYSA-N
XLogP5.07
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485173) is 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is COc1cc(N2CC3(CC(c4nnc5n4-c4ccc(Cl)cc4CN(C4CC4)C5)C3)C2)c(F)cc1F.
What is the InChIKey of 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is FBYPGNWDYIURCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O/c1-35-23-8-22(19(28)7-20(23)29)33-13-26(14-33)9-16(10-26)25-31-30-24-12-32(18-3-4-18)11-15-6-17(27)2-5-21(15)34(24)25/h2,5-8,16,18H,3-4,9-14H2,1H3.
What are the key properties of 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 497.98 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-cyclopropyl-1-[2-(2,4-difluoro-5-methoxyphenyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).