7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one

C22H26N4O3 — CID 45269260

IUPAC7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one
SMILESCOc1cc(C(C)C)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIInChI=1S/C22H26N4O3/c1-14(2)17-12-15(28-4)13-18-19(17)22(27)29-21(24-18)16-6-5-7-23-20(16)26-10-8-25(3)9-11-26/h5-7,12-14H,8-11H2,1-4H3
InChIKeyANHCGSOKACUTKJ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.13
Rot. Bonds4

About 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one

7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one (PubChem CID 45269260) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one
PubChem CID45269260
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one
SMILESCOc1cc(C(C)C)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1
InChIInChI=1S/C22H26N4O3/c1-14(2)17-12-15(28-4)13-18-19(17)22(27)29-21(24-18)16-6-5-7-23-20(16)26-10-8-25(3)9-11-26/h5-7,12-14H,8-11H2,1-4H3
InChIKeyANHCGSOKACUTKJ-UHFFFAOYSA-N
XLogP3.13
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one?
The IUPAC name of 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one (CID 45269260) is 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one.
What is the SMILES notation for 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one?
The canonical SMILES for 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one is COc1cc(C(C)C)c2c(=O)oc(-c3cccnc3N3CCN(C)CC3)nc2c1.
What is the InChIKey of 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one?
The InChIKey is ANHCGSOKACUTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(2)17-12-15(28-4)13-18-19(17)22(27)29-21(24-18)16-6-5-7-23-20(16)26-10-8-25(3)9-11-26/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one?
7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one has a molecular weight of 394.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-propan-2-yl-3,1-benzoxazin-4-one is sourced from PubChem (CID 45269260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).