methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate

C23H22N2O5 — CID 154820807

IUPACmethyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C23H22N2O5/c1-29-22(28)17-9-5-8-16(12-17)21(27)24-11-10-23-19(24)13-20(26)25(23)14-18(30-23)15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3/t18-,19-,23+/m1/s1
InChIKeyVEEOBGYCWAAEBS-PWHSHALESA-N
MW406.44 g/mol
LogP2.39
Rot. Bonds3

About methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate

methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate (PubChem CID 154820807) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
PubChem CID154820807
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)c1
InChIInChI=1S/C23H22N2O5/c1-29-22(28)17-9-5-8-16(12-17)21(27)24-11-10-23-19(24)13-20(26)25(23)14-18(30-23)15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3/t18-,19-,23+/m1/s1
InChIKeyVEEOBGYCWAAEBS-PWHSHALESA-N
XLogP2.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate with MolForge

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Related Compounds

(1S,3R,8R)-9-(4-chloro-3-methylbenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155499753
(1S,3R,8R)-9-(3-chloro-5-methoxybenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155496327
(1S,3R,8R)-9-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155495502
(1S,3S,8R)-9-(2-methyl-1-benzofuran-7-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818199
(1S,3S,8R)-9-(4-chloro-1-methylpyrrole-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822266
(1S,3S,8R)-9-(1-methylimidazole-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492728
(1S,3S,8R)-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821088
(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509596
(1S,3R,8R)-3-phenyl-9-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502117
(1S,3S,8R)-9-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821930
(1S,3S,8R)-9-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155495909
methyl 3-hydroxy-5-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate
CID 155506259

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
The IUPAC name of methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate (CID 154820807) is methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
The canonical SMILES for methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CC[C@@]34O[C@@H](c5ccccc5)CN3C(=O)C[C@@H]24)c1.
What is the InChIKey of methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
The InChIKey is VEEOBGYCWAAEBS-PWHSHALESA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-22(28)17-9-5-8-16(12-17)21(27)24-11-10-23-19(24)13-20(26)25(23)14-18(30-23)15-6-3-2-4-7-15/h2-9,12,18-19H,10-11,13-14H2,1H3/t18-,19-,23+/m1/s1.
What are the key properties of methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate?
methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate has a molecular weight of 406.44 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,3S,8R)-6-oxo-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzoate is sourced from PubChem (CID 154820807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).