2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one

C27H32FN5O — CID 23883707

IUPAC2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one
SMILESCCCCC(CC)Cn1c(N)c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc21
InChIInChI=1S/C27H32FN5O/c1-3-5-8-18(4-2)17-33-25(29)23(30-16-15-19-11-13-20(28)14-12-19)24-26(33)31-22-10-7-6-9-21(22)27(34)32-24/h6-7,9-14,18,30H,3-5,8,15-17,29H2,1-2H3
InChIKeyPKTOCOADJJFASI-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.54
Rot. Bonds10

About 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one

2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one (PubChem CID 23883707) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one.

Molecular Properties

Compound Name2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one
PubChem CID23883707
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC Name2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one
SMILESCCCCC(CC)Cn1c(N)c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc21
InChIInChI=1S/C27H32FN5O/c1-3-5-8-18(4-2)17-33-25(29)23(30-16-15-19-11-13-20(28)14-12-19)24-26(33)31-22-10-7-6-9-21(22)27(34)32-24/h6-7,9-14,18,30H,3-5,8,15-17,29H2,1-2H3
InChIKeyPKTOCOADJJFASI-UHFFFAOYSA-N
XLogP5.54
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
The IUPAC name of 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one (CID 23883707) is 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one.
What is the SMILES notation for 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
The canonical SMILES for 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one is CCCCC(CC)Cn1c(N)c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc21.
What is the InChIKey of 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
The InChIKey is PKTOCOADJJFASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-3-5-8-18(4-2)17-33-25(29)23(30-16-15-19-11-13-20(28)14-12-19)24-26(33)31-22-10-7-6-9-21(22)27(34)32-24/h6-7,9-14,18,30H,3-5,8,15-17,29H2,1-2H3.
What are the key properties of 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one has a molecular weight of 461.59 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-ethylhexyl)-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one is sourced from PubChem (CID 23883707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).