3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one

C18H21NO2 — CID 73164135

IUPAC3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one
SMILESCc1ccc(C23OCCN2C(=O)C2C4CCC(C4)C23)cc1
InChIInChI=1S/C18H21NO2/c1-11-2-6-14(7-3-11)18-16-13-5-4-12(10-13)15(16)17(20)19(18)8-9-21-18/h2-3,6-7,12-13,15-16H,4-5,8-10H2,1H3
InChIKeyWMXCXPPUYMJQOA-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.68
Rot. Bonds1

About 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one

3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one (PubChem CID 73164135) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one
PubChem CID73164135
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one
SMILESCc1ccc(C23OCCN2C(=O)C2C4CCC(C4)C23)cc1
InChIInChI=1S/C18H21NO2/c1-11-2-6-14(7-3-11)18-16-13-5-4-12(10-13)15(16)17(20)19(18)8-9-21-18/h2-3,6-7,12-13,15-16H,4-5,8-10H2,1H3
InChIKeyWMXCXPPUYMJQOA-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
(1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162649026
(1S,9S,11S)-11-phenyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162673978
(1S,4R,8R)-3,3,4-triphenyl-2-oxa-5-azatricyclo[6.3.0.01,5]undecan-6-one
CID 15442887
(2R,3S)-7a-methyl-2,3-diphenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 370753
(3S)-3-isopropyl-7a-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 16396060
(3S,7aS)-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359375
7a-(4-fluorophenyl)-2-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]-2-[2-[(Z)-prop-1-enyl]phenyl]-6,7-dihydro-3H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 143302108
(3S,6S,7aS)-6-ethyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 13239245
(3S,6S,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641070
(3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 14641071
(1R,2R,3R,5R,10S,14S,15S)-3-(4-methylphenyl)-4-oxa-12-azapentacyclo[13.2.1.02,14.03,12.05,10]octadecan-13-one
CID 21680543

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
The IUPAC name of 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one (CID 73164135) is 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one.
What is the SMILES notation for 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
The canonical SMILES for 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one is Cc1ccc(C23OCCN2C(=O)C2C4CCC(C4)C23)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
The InChIKey is WMXCXPPUYMJQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11-2-6-14(7-3-11)18-16-13-5-4-12(10-13)15(16)17(20)19(18)8-9-21-18/h2-3,6-7,12-13,15-16H,4-5,8-10H2,1H3.
What are the key properties of 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one?
3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one has a molecular weight of 283.37 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-oxa-7-azatetracyclo[8.2.1.02,9.03,7]tridecan-8-one is sourced from PubChem (CID 73164135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).