4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C24H25F2N3O2 — CID 50790047

IUPAC4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOCCCNC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2N3O2/c1-2-31-12-6-10-27-24(30)29-16-17-7-3-4-8-21(17)28-11-5-9-22(28)23(29)18-13-19(25)15-20(26)14-18/h3-5,7-9,11,13-15,23H,2,6,10,12,16H2,1H3,(H,27,30)
InChIKeySMZSLDGESGSFBF-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.80
Rot. Bonds6

About 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 50790047) has the molecular formula C24H25F2N3O2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID50790047
Molecular FormulaC24H25F2N3O2
Molecular Weight425.48 g/mol
Exact Mass425.19
IUPAC Name4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCCOCCCNC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1
InChIInChI=1S/C24H25F2N3O2/c1-2-31-12-6-10-27-24(30)29-16-17-7-3-4-8-21(17)28-11-5-9-22(28)23(29)18-13-19(25)15-20(26)14-18/h3-5,7-9,11,13-15,23H,2,6,10,12,16H2,1H3,(H,27,30)
InChIKeySMZSLDGESGSFBF-UHFFFAOYSA-N
XLogP4.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 50790047) is 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CCOCCCNC(=O)N1Cc2ccccc2-n2cccc2C1c1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is SMZSLDGESGSFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O2/c1-2-31-12-6-10-27-24(30)29-16-17-7-3-4-8-21(17)28-11-5-9-22(28)23(29)18-13-19(25)15-20(26)14-18/h3-5,7-9,11,13-15,23H,2,6,10,12,16H2,1H3,(H,27,30).
What are the key properties of 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 425.48 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-N-(3-ethoxypropyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 50790047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).