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

C25H26FN5O — CID 23965086

IUPAC2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one
SMILESNc1c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C25H26FN5O/c26-17-12-10-16(11-13-17)14-15-28-21-22-24(31(23(21)27)18-6-2-1-3-7-18)29-20-9-5-4-8-19(20)25(32)30-22/h4-5,8-13,18,28H,1-3,6-7,14-15,27H2
InChIKeyIIDBIQYYUWOXCN-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.83
Rot. Bonds5

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

2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one (PubChem CID 23965086) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one.

Molecular Properties

Compound Name2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one
PubChem CID23965086
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one
SMILESNc1c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc2n1C1CCCCC1
InChIInChI=1S/C25H26FN5O/c26-17-12-10-16(11-13-17)14-15-28-21-22-24(31(23(21)27)18-6-2-1-3-7-18)29-20-9-5-4-8-19(20)25(32)30-22/h4-5,8-13,18,28H,1-3,6-7,14-15,27H2
InChIKeyIIDBIQYYUWOXCN-UHFFFAOYSA-N
XLogP4.83
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
The IUPAC name of 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one (CID 23965086) is 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one.
What is the SMILES notation for 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
The canonical SMILES for 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one is Nc1c(NCCc2ccc(F)cc2)c2nc(=O)c3ccccc3nc2n1C1CCCCC1.
What is the InChIKey of 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
The InChIKey is IIDBIQYYUWOXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c26-17-12-10-16(11-13-17)14-15-28-21-22-24(31(23(21)27)18-6-2-1-3-7-18)29-20-9-5-4-8-19(20)25(32)30-22/h4-5,8-13,18,28H,1-3,6-7,14-15,27H2.
What are the key properties of 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one?
2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one has a molecular weight of 431.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]pyrrolo[2,3-b][1,4]benzodiazepin-5-one is sourced from PubChem (CID 23965086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).