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

C29H31FN8O2 — CID 139310088

IUPAC3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)C(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2-n2cnc(C3CC3)c2C1
InChIInChI=1S/C29H31FN8O2/c1-16(2)29(40)36-12-19-10-21(30)20(11-23(19)38-14-31-26(18-8-9-18)24(38)13-36)28(39)34-25-7-5-6-22(33-25)27-35-32-15-37(27)17(3)4/h5-7,10-11,14-18H,8-9,12-13H2,1-4H3,(H,33,34,39)
InChIKeyOBRGNDPPAADSJS-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.87
Rot. Bonds6

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

3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (PubChem CID 139310088) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
PubChem CID139310088
Molecular FormulaC29H31FN8O2
Molecular Weight542.62 g/mol
Exact Mass542.26
IUPAC Name3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide
SMILESCC(C)C(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2-n2cnc(C3CC3)c2C1
InChIInChI=1S/C29H31FN8O2/c1-16(2)29(40)36-12-19-10-21(30)20(11-23(19)38-14-31-26(18-8-9-18)24(38)13-36)28(39)34-25-7-5-6-22(33-25)27-35-32-15-37(27)17(3)4/h5-7,10-11,14-18H,8-9,12-13H2,1-4H3,(H,33,34,39)
InChIKeyOBRGNDPPAADSJS-UHFFFAOYSA-N
XLogP4.87
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide (CID 139310088) is 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is CC(C)C(=O)N1Cc2cc(F)c(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2-n2cnc(C3CC3)c2C1.
What is the InChIKey of 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
The InChIKey is OBRGNDPPAADSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-16(2)29(40)36-12-19-10-21(30)20(11-23(19)38-14-31-26(18-8-9-18)24(38)13-36)28(39)34-25-7-5-6-22(33-25)27-35-32-15-37(27)17(3)4/h5-7,10-11,14-18H,8-9,12-13H2,1-4H3,(H,33,34,39).
What are the key properties of 3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide?
3-cyclopropyl-8-fluoro-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 4.87, 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-5-(2-methylpropanoyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-4,6-dihydroimidazo[1,5-a][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 139310088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).