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

C20H24N6O2 — CID 611101

IUPAC11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESNCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C20H24N6O2/c21-7-9-24-10-12-25(13-11-24)14-18(27)26-17-6-2-1-4-15(17)20(28)23-16-5-3-8-22-19(16)26/h1-6,8H,7,9-14,21H2,(H,23,28)
InChIKeyBGBFZLZJWJZOCZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.89
Rot. Bonds4

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

11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 611101) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID611101
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESNCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C20H24N6O2/c21-7-9-24-10-12-25(13-11-24)14-18(27)26-17-6-2-1-4-15(17)20(28)23-16-5-3-8-22-19(16)26/h1-6,8H,7,9-14,21H2,(H,23,28)
InChIKeyBGBFZLZJWJZOCZ-UHFFFAOYSA-N
XLogP0.89
TPSA94.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 611101) is 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is BGBFZLZJWJZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c21-7-9-24-10-12-25(13-11-24)14-18(27)26-17-6-2-1-4-15(17)20(28)23-16-5-3-8-22-19(16)26/h1-6,8H,7,9-14,21H2,(H,23,28).
What are the key properties of 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 380.45 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 611101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).