4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide

C25H20N6O4 — CID 167842090

IUPAC4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2c3ccccc3NC(=O)CC2c2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C25H20N6O4/c26-24(34)23-15-7-1-2-8-16(15)25(35)30(29-23)14-22(33)31-19-11-4-3-10-18(19)28-21(32)13-20(31)17-9-5-6-12-27-17/h1-12,20H,13-14H2,(H2,26,34)(H,28,32)
InChIKeyBDGVZNVANXKKCZ-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.01
Rot. Bonds4

About 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide

4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide (PubChem CID 167842090) has the molecular formula C25H20N6O4 and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide
PubChem CID167842090
Molecular FormulaC25H20N6O4
Molecular Weight468.47 g/mol
Exact Mass468.15
IUPAC Name4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2c3ccccc3NC(=O)CC2c2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C25H20N6O4/c26-24(34)23-15-7-1-2-8-16(15)25(35)30(29-23)14-22(33)31-19-11-4-3-10-18(19)28-21(32)13-20(31)17-9-5-6-12-27-17/h1-12,20H,13-14H2,(H2,26,34)(H,28,32)
InChIKeyBDGVZNVANXKKCZ-UHFFFAOYSA-N
XLogP2.01
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide (CID 167842090) is 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide is NC(=O)c1nn(CC(=O)N2c3ccccc3NC(=O)CC2c2ccccn2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide?
The InChIKey is BDGVZNVANXKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O4/c26-24(34)23-15-7-1-2-8-16(15)25(35)30(29-23)14-22(33)31-19-11-4-3-10-18(19)28-21(32)13-20(31)17-9-5-6-12-27-17/h1-12,20H,13-14H2,(H2,26,34)(H,28,32).
What are the key properties of 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide?
4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide has a molecular weight of 468.47 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-(2-oxo-4-pyridin-2-yl-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 167842090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).