8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one

C23H28N4O3 — CID 143649091

IUPAC8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)c(CN(C)C)c2nc(-c3cccnc3N3CCCC3)oc(=O)c12
InChIInChI=1S/C23H28N4O3/c1-5-15-13-18(29-4)17(14-26(2)3)20-19(15)23(28)30-22(25-20)16-9-8-10-24-21(16)27-11-6-7-12-27/h8-10,13H,5-7,11-12,14H2,1-4H3
InChIKeyZGBIYFBZIJMLCM-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.48
Rot. Bonds6

About 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one

8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one (PubChem CID 143649091) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one
PubChem CID143649091
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one
SMILESCCc1cc(OC)c(CN(C)C)c2nc(-c3cccnc3N3CCCC3)oc(=O)c12
InChIInChI=1S/C23H28N4O3/c1-5-15-13-18(29-4)17(14-26(2)3)20-19(15)23(28)30-22(25-20)16-9-8-10-24-21(16)27-11-6-7-12-27/h8-10,13H,5-7,11-12,14H2,1-4H3
InChIKeyZGBIYFBZIJMLCM-UHFFFAOYSA-N
XLogP3.48
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one (CID 143649091) is 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one is CCc1cc(OC)c(CN(C)C)c2nc(-c3cccnc3N3CCCC3)oc(=O)c12.
What is the InChIKey of 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one?
The InChIKey is ZGBIYFBZIJMLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-5-15-13-18(29-4)17(14-26(2)3)20-19(15)23(28)30-22(25-20)16-9-8-10-24-21(16)27-11-6-7-12-27/h8-10,13H,5-7,11-12,14H2,1-4H3.
What are the key properties of 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one?
8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one has a molecular weight of 408.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 143649091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).