1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one

C25H33NO2 — CID 59248955

IUPAC1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1cccc2c1OCCCC2
InChIInChI=1S/C25H33NO2/c1-25(2)23(20-8-5-7-17-6-3-4-9-28-22(17)20)26(24(25)27)21-18-11-15-10-16(13-18)14-19(21)12-15/h5,7-8,15-16,18-19,21,23H,3-4,6,9-14H2,1-2H3
InChIKeyWERXRWXQPLMVCM-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.14
Rot. Bonds2

About 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one

1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one (PubChem CID 59248955) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one.

Molecular Properties

Compound Name1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one
PubChem CID59248955
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one
SMILESCC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1cccc2c1OCCCC2
InChIInChI=1S/C25H33NO2/c1-25(2)23(20-8-5-7-17-6-3-4-9-28-22(17)20)26(24(25)27)21-18-11-15-10-16(13-18)14-19(21)12-15/h5,7-8,15-16,18-19,21,23H,3-4,6,9-14H2,1-2H3
InChIKeyWERXRWXQPLMVCM-UHFFFAOYSA-N
XLogP5.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one with MolForge

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Related Compounds

1-Benzyl-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 90667224
1-(2-Adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 46185615
1-(2-Adamantyl)-3,3-dimethyl-4-[4-(trifluoromethoxy)phenyl]azetidin-2-one
CID 46185617
(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one
CID 138699908
(3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,4-dimethylazetidin-2-one
CID 173807913
(4R)-1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 124485322
(4S)-1-(2-adamantyl)-4-(2-fluoro-4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 124485323
1-(2-Adamantyl)-4-(2,3-dimethoxyphenyl)-3,3-dimethylazetidin-2-one
CID 46184840
1-(2-Adamantyl)-4-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 46184842
1-(2-Adamantyl)-4-(2-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 46185361
1-(2-Adamantyl)-4-(3-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 46185362
1-(2-Adamantyl)-4-(4-methoxy-2-methylphenyl)-3,3-dimethylazetidin-2-one
CID 46186144

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one?
The IUPAC name of 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one (CID 59248955) is 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one.
What is the SMILES notation for 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one?
The canonical SMILES for 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one is CC1(C)C(=O)N(C2C3CC4CC(C3)CC2C4)C1c1cccc2c1OCCCC2.
What is the InChIKey of 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one?
The InChIKey is WERXRWXQPLMVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-25(2)23(20-8-5-7-17-6-3-4-9-28-22(17)20)26(24(25)27)21-18-11-15-10-16(13-18)14-19(21)12-15/h5,7-8,15-16,18-19,21,23H,3-4,6,9-14H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one?
1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one has a molecular weight of 379.54 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3,3-dimethyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)azetidin-2-one is sourced from PubChem (CID 59248955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).