7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C19H19NO3 — CID 136554513

IUPAC7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(-c3ccc4c(c3)CCOC4)ccc2NC1=O
InChIInChI=1S/C19H19NO3/c1-19(2)18(21)20-16-6-5-13(10-17(16)23-19)12-3-4-15-11-22-8-7-14(15)9-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyOAESDRNQJDPPPY-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.54
Rot. Bonds1

About 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one

7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 136554513) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID136554513
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(-c3ccc4c(c3)CCOC4)ccc2NC1=O
InChIInChI=1S/C19H19NO3/c1-19(2)18(21)20-16-6-5-13(10-17(16)23-19)12-3-4-15-11-22-8-7-14(15)9-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
InChIKeyOAESDRNQJDPPPY-UHFFFAOYSA-N
XLogP3.54
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 136554513) is 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CC1(C)Oc2cc(-c3ccc4c(c3)CCOC4)ccc2NC1=O.
What is the InChIKey of 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OAESDRNQJDPPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-19(2)18(21)20-16-6-5-13(10-17(16)23-19)12-3-4-15-11-22-8-7-14(15)9-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21).
What are the key properties of 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 309.36 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isochromen-6-yl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 136554513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).