4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one

C20H24N4O2 — CID 72920782

IUPAC4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
SMILESCCCN1CC(Nc2nc(C)nc3c2Cc2ccccc2OC3)CC1=O
InChIInChI=1S/C20H24N4O2/c1-3-8-24-11-15(10-19(24)25)23-20-16-9-14-6-4-5-7-18(14)26-12-17(16)21-13(2)22-20/h4-7,15H,3,8-12H2,1-2H3,(H,21,22,23)
InChIKeyOQRIEIBHFYJRNB-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.69
Rot. Bonds4

About 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one

4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one (PubChem CID 72920782) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
PubChem CID72920782
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one
SMILESCCCN1CC(Nc2nc(C)nc3c2Cc2ccccc2OC3)CC1=O
InChIInChI=1S/C20H24N4O2/c1-3-8-24-11-15(10-19(24)25)23-20-16-9-14-6-4-5-7-18(14)26-12-17(16)21-13(2)22-20/h4-7,15H,3,8-12H2,1-2H3,(H,21,22,23)
InChIKeyOQRIEIBHFYJRNB-UHFFFAOYSA-N
XLogP2.69
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one?
The IUPAC name of 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one (CID 72920782) is 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one.
What is the SMILES notation for 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one?
The canonical SMILES for 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one is CCCN1CC(Nc2nc(C)nc3c2Cc2ccccc2OC3)CC1=O.
What is the InChIKey of 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one?
The InChIKey is OQRIEIBHFYJRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-8-24-11-15(10-19(24)25)23-20-16-9-14-6-4-5-7-18(14)26-12-17(16)21-13(2)22-20/h4-7,15H,3,8-12H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one?
4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one has a molecular weight of 352.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5,11-dihydro-[1]benzoxepino[3,4-d]pyrimidin-1-yl)amino]-1-propylpyrrolidin-2-one is sourced from PubChem (CID 72920782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).