6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one

C28H26N2O4 — CID 3212421

IUPAC6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H26N2O4/c1-28(2)27(33)30(18-24(31)20-9-4-3-5-10-20)23-16-21(12-13-25(23)34-28)26(32)29-15-14-19-8-6-7-11-22(19)17-29/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyWEALNGNFHCHHJK-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.27
Rot. Bonds4

About 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one

6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one (PubChem CID 3212421) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one
PubChem CID3212421
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(CC(=O)c2ccccc2)C1=O
InChIInChI=1S/C28H26N2O4/c1-28(2)27(33)30(18-24(31)20-9-4-3-5-10-20)23-16-21(12-13-25(23)34-28)26(32)29-15-14-19-8-6-7-11-22(19)17-29/h3-13,16H,14-15,17-18H2,1-2H3
InChIKeyWEALNGNFHCHHJK-UHFFFAOYSA-N
XLogP4.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one (CID 3212421) is 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(CC(=O)c2ccccc2)C1=O.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one?
The InChIKey is WEALNGNFHCHHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-28(2)27(33)30(18-24(31)20-9-4-3-5-10-20)23-16-21(12-13-25(23)34-28)26(32)29-15-14-19-8-6-7-11-22(19)17-29/h3-13,16H,14-15,17-18H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one?
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one has a molecular weight of 454.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3212421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).