3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

C28H27FN8O — CID 139310089

IUPAC3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESC#CCN1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2-n2cnc(C3CC3)c2C1
InChIInChI=1S/C28H27FN8O/c1-4-10-35-13-19-11-21(29)20(12-23(19)37-15-30-26(18-8-9-18)24(37)14-35)28(38)33-25-7-5-6-22(32-25)27-34-31-16-36(27)17(2)3/h1,5-7,11-12,15-18H,8-10,13-14H2,2-3H3,(H,32,33,38)
InChIKeyJQYAGSMDKWBDIN-UHFFFAOYSA-N
MW510.58 g/mol
LogP4.32
Rot. Bonds6

About 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide

3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139310089) has the molecular formula C28H27FN8O and a molecular weight of 510.58 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
PubChem CID139310089
Molecular FormulaC28H27FN8O
Molecular Weight510.58 g/mol
Exact Mass510.23
IUPAC Name3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESC#CCN1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2-n2cnc(C3CC3)c2C1
InChIInChI=1S/C28H27FN8O/c1-4-10-35-13-19-11-21(29)20(12-23(19)37-15-30-26(18-8-9-18)24(37)14-35)28(38)33-25-7-5-6-22(32-25)27-34-31-16-36(27)17(2)3/h1,5-7,11-12,15-18H,8-10,13-14H2,2-3H3,(H,32,33,38)
InChIKeyJQYAGSMDKWBDIN-UHFFFAOYSA-N
XLogP4.32
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (CID 139310089) is 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is C#CCN1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2-n2cnc(C3CC3)c2C1.
What is the InChIKey of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The InChIKey is JQYAGSMDKWBDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O/c1-4-10-35-13-19-11-21(29)20(12-23(19)37-15-30-26(18-8-9-18)24(37)14-35)28(38)33-25-7-5-6-22(32-25)27-34-31-16-36(27)17(2)3/h1,5-7,11-12,15-18H,8-10,13-14H2,2-3H3,(H,32,33,38).
What are the key properties of 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 510.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-5-prop-2-ynyl-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139310089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).