11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C25H25N5O2 — CID 15050941

IUPAC11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H25N5O2/c31-23(18-29-15-13-28(14-16-29)17-19-7-2-1-3-8-19)30-22-11-5-4-9-20(22)25(32)27-21-10-6-12-26-24(21)30/h1-12H,13-18H2,(H,27,32)
InChIKeyRJGGRENGKYTGDC-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.13
Rot. Bonds4

About 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 15050941) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID15050941
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C25H25N5O2/c31-23(18-29-15-13-28(14-16-29)17-19-7-2-1-3-8-19)30-22-11-5-4-9-20(22)25(32)27-21-10-6-12-26-24(21)30/h1-12H,13-18H2,(H,27,32)
InChIKeyRJGGRENGKYTGDC-UHFFFAOYSA-N
XLogP3.13
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 15050941) is 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2cccnc2N(C(=O)CN2CCN(Cc3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is RJGGRENGKYTGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-23(18-29-15-13-28(14-16-29)17-19-7-2-1-3-8-19)30-22-11-5-4-9-20(22)25(32)27-21-10-6-12-26-24(21)30/h1-12H,13-18H2,(H,27,32).
What are the key properties of 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 427.51 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-benzylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 15050941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).