2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide

C27H22BrN5O4 — CID 627104

IUPAC2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)NC1CCC(=O)N(c2ccccn2)C1=O
InChIInChI=1S/C27H22BrN5O4/c28-18-9-11-21-19(14-18)26(17-6-2-1-3-7-17)30-15-25(36)32(21)16-23(34)31-20-10-12-24(35)33(27(20)37)22-8-4-5-13-29-22/h1-9,11,13-14,20H,10,12,15-16H2,(H,31,34)
InChIKeySMMUQQWZTHFSQK-UHFFFAOYSA-N
MW560.41 g/mol
LogP2.87
Rot. Bonds5

About 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide

2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide (PubChem CID 627104) has the molecular formula C27H22BrN5O4 and a molecular weight of 560.41 g/mol. Its IUPAC name is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide.

Molecular Properties

Compound Name2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide
PubChem CID627104
Molecular FormulaC27H22BrN5O4
Molecular Weight560.41 g/mol
Exact Mass559.09
IUPAC Name2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide
SMILESO=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)NC1CCC(=O)N(c2ccccn2)C1=O
InChIInChI=1S/C27H22BrN5O4/c28-18-9-11-21-19(14-18)26(17-6-2-1-3-7-17)30-15-25(36)32(21)16-23(34)31-20-10-12-24(35)33(27(20)37)22-8-4-5-13-29-22/h1-9,11,13-14,20H,10,12,15-16H2,(H,31,34)
InChIKeySMMUQQWZTHFSQK-UHFFFAOYSA-N
XLogP2.87
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide?
The IUPAC name of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide (CID 627104) is 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide.
What is the SMILES notation for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide?
The canonical SMILES for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide is O=C(CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21)NC1CCC(=O)N(c2ccccn2)C1=O.
What is the InChIKey of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide?
The InChIKey is SMMUQQWZTHFSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O4/c28-18-9-11-21-19(14-18)26(17-6-2-1-3-7-17)30-15-25(36)32(21)16-23(34)31-20-10-12-24(35)33(27(20)37)22-8-4-5-13-29-22/h1-9,11,13-14,20H,10,12,15-16H2,(H,31,34).
What are the key properties of 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide?
2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide has a molecular weight of 560.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)-N-(2,6-dioxo-1-pyridin-2-ylpiperidin-3-yl)acetamide is sourced from PubChem (CID 627104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).