5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

C25H25N5O3 — CID 59756055

IUPAC5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(c4cccnc4)CC3)oc(=O)c12
InChIInChI=1S/C25H25N5O3/c1-3-17-14-19(32-2)15-21-22(17)25(31)33-24(28-21)20-7-5-9-27-23(20)30-12-10-29(11-13-30)18-6-4-8-26-16-18/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyNKUMYEOLWCKEDR-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.54
Rot. Bonds5

About 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one

5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 59756055) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID59756055
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(c4cccnc4)CC3)oc(=O)c12
InChIInChI=1S/C25H25N5O3/c1-3-17-14-19(32-2)15-21-22(17)25(31)33-24(28-21)20-7-5-9-27-23(20)30-12-10-29(11-13-30)18-6-4-8-26-16-18/h4-9,14-16H,3,10-13H2,1-2H3
InChIKeyNKUMYEOLWCKEDR-UHFFFAOYSA-N
XLogP3.54
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one (CID 59756055) is 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(c4cccnc4)CC3)oc(=O)c12.
What is the InChIKey of 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is NKUMYEOLWCKEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-17-14-19(32-2)15-21-22(17)25(31)33-24(28-21)20-7-5-9-27-23(20)30-12-10-29(11-13-30)18-6-4-8-26-16-18/h4-9,14-16H,3,10-13H2,1-2H3.
What are the key properties of 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one?
5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 443.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 59756055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).