4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C24H20ClN3O2 — CID 46336705

IUPAC4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NCc1ccco1)N1Cc2ccccc2-n2cccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2/c25-19-11-9-17(10-12-19)23-22-8-3-13-27(22)21-7-2-1-5-18(21)16-28(23)24(29)26-15-20-6-4-14-30-20/h1-14,23H,15-16H2,(H,26,29)
InChIKeyAEKYOPIGQRYULX-UHFFFAOYSA-N
MW417.90 g/mol
LogP5.54
Rot. Bonds3

About 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46336705) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46336705
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESO=C(NCc1ccco1)N1Cc2ccccc2-n2cccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C24H20ClN3O2/c25-19-11-9-17(10-12-19)23-22-8-3-13-27(22)21-7-2-1-5-18(21)16-28(23)24(29)26-15-20-6-4-14-30-20/h1-14,23H,15-16H2,(H,26,29)
InChIKeyAEKYOPIGQRYULX-UHFFFAOYSA-N
XLogP5.54
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46336705) is 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is O=C(NCc1ccco1)N1Cc2ccccc2-n2cccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is AEKYOPIGQRYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c25-19-11-9-17(10-12-19)23-22-8-3-13-27(22)21-7-2-1-5-18(21)16-28(23)24(29)26-15-20-6-4-14-30-20/h1-14,23H,15-16H2,(H,26,29).
What are the key properties of 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 417.90 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(furan-2-ylmethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46336705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).