8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide

C25H25ClFN7O — CID 137357384

IUPAC8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CC1)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C25H25ClFN7O/c26-17-1-5-20-15(7-17)11-32(24(35)29-19-3-4-19)12-22-30-31-23(34(20)22)16-8-25(9-16)13-33(14-25)21-6-2-18(27)10-28-21/h1-2,5-7,10,16,19H,3-4,8-9,11-14H2,(H,29,35)
InChIKeyJYMLCHJZYCGNQT-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.03
Rot. Bonds3

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

8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 137357384) has the molecular formula C25H25ClFN7O and a molecular weight of 493.97 g/mol. Its IUPAC name is 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
PubChem CID137357384
Molecular FormulaC25H25ClFN7O
Molecular Weight493.97 g/mol
Exact Mass493.18
IUPAC Name8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NC1CC1)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1
InChIInChI=1S/C25H25ClFN7O/c26-17-1-5-20-15(7-17)11-32(24(35)29-19-3-4-19)12-22-30-31-23(34(20)22)16-8-25(9-16)13-33(14-25)21-6-2-18(27)10-28-21/h1-2,5-7,10,16,19H,3-4,8-9,11-14H2,(H,29,35)
InChIKeyJYMLCHJZYCGNQT-UHFFFAOYSA-N
XLogP4.03
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide (CID 137357384) is 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide is O=C(NC1CC1)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C2)CN(c2ccc(F)cn2)C3)C1.
What is the InChIKey of 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is JYMLCHJZYCGNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O/c26-17-1-5-20-15(7-17)11-32(24(35)29-19-3-4-19)12-22-30-31-23(34(20)22)16-8-25(9-16)13-33(14-25)21-6-2-18(27)10-28-21/h1-2,5-7,10,16,19H,3-4,8-9,11-14H2,(H,29,35).
What are the key properties of 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 493.97 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-cyclopropyl-1-[2-(5-fluoro-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 137357384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).