3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C21H23N5O3 — CID 91818382

About 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 91818382) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
• PubChem CID: 91818382
• Molecular Formula: C21H23N5O3
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.18
• IUPAC Name: 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
• SMILES: O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2cc3c(nn2)CCCC3)CC1
• InChI: InChI=1S/C21H23N5O3/c27-20(14-26-17-7-3-4-8-18(17)29-21(26)28)25-11-9-24(10-12-25)19-13-15-5-1-2-6-16(15)22-23-19/h3-4,7-8,13H,1-2,5-6,9-12,14H2
• InChIKey: HHGPEJJKRNGYML-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 84.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 91818382) is 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2cc3c(nn2)CCCC3)CC1.

What is the InChIKey of 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?

The InChIKey is HHGPEJJKRNGYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-20(14-26-17-7-3-4-8-18(17)29-21(26)28)25-11-9-24(10-12-25)19-13-15-5-1-2-6-16(15)22-23-19/h3-4,7-8,13H,1-2,5-6,9-12,14H2.

What are the key properties of 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?

3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 393.45 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 91818382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).