4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide

C25H25N5O5 — CID 41217382

About 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide

4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide (PubChem CID 41217382) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide
• PubChem CID: 41217382
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c(=O)c2ccccc12
• InChI: InChI=1S/C25H25N5O5/c26-23(32)22-16-8-2-3-9-17(16)24(33)30(27-22)15-21(31)29-14-20(25(34)28-12-6-1-7-13-28)35-19-11-5-4-10-18(19)29/h2-5,8-11,20H,1,6-7,12-15H2,(H2,26,32)/t20-/m1/s1
• InChIKey: DISFACORUTXYMZ-HXUWFJFHSA-N
• XLogP: 1.30
• TPSA: 127.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide?

The IUPAC name of 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide (CID 41217382) is 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide.

What is the SMILES notation for 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide?

The canonical SMILES for 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c(=O)c2ccccc12.

What is the InChIKey of 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide?

The InChIKey is DISFACORUTXYMZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25N5O5/c26-23(32)22-16-8-2-3-9-17(16)24(33)30(27-22)15-21(31)29-14-20(25(34)28-12-6-1-7-13-28)35-19-11-5-4-10-18(19)29/h2-5,8-11,20H,1,6-7,12-15H2,(H2,26,32)/t20-/m1/s1.

What are the key properties of 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide?

4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-3-[2-oxo-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]phthalazine-1-carboxamide is sourced from PubChem (CID 41217382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).