(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

C24H22N4O4 — CID 155495502

IUPAC(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
SMILESCc1nc(-c2cccc(C(=O)N3CC[C@@]45O[C@H](c6ccccc6)CN4C(=O)C[C@@H]35)c2)no1
InChIInChI=1S/C24H22N4O4/c1-15-25-22(26-32-15)17-8-5-9-18(12-17)23(30)27-11-10-24-20(27)13-21(29)28(24)14-19(31-24)16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-14H2,1H3/t19-,20+,24-/m0/s1
InChIKeyABUHVPGONLZCIL-ROKPMTFOSA-N
MW430.46 g/mol
LogP2.96
Rot. Bonds3

About (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

(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 (PubChem CID 155495502) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155495502
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name(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
SMILESCc1nc(-c2cccc(C(=O)N3CC[C@@]45O[C@H](c6ccccc6)CN4C(=O)C[C@@H]35)c2)no1
InChIInChI=1S/C24H22N4O4/c1-15-25-22(26-32-15)17-8-5-9-18(12-17)23(30)27-11-10-24-20(27)13-21(29)28(24)14-19(31-24)16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-14H2,1H3/t19-,20+,24-/m0/s1
InChIKeyABUHVPGONLZCIL-ROKPMTFOSA-N
XLogP2.96
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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
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
(1S,3S,8R)-3-phenyl-9-(5-propan-2-yl-1,2-oxazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820696
(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-(1,5-dimethylpyrazole-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821983
(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,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-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-(5-hydroxypyridine-2-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500999
(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
(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-hydroxy-1-methylpiperidine-4-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821088

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2cccc(C(=O)N3CC[C@@]45O[C@H](c6ccccc6)CN4C(=O)C[C@@H]35)c2)no1.
What is the InChIKey of (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?
The InChIKey is ABUHVPGONLZCIL-ROKPMTFOSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-25-22(26-32-15)17-8-5-9-18(12-17)23(30)27-11-10-24-20(27)13-21(29)28(24)14-19(31-24)16-6-3-2-4-7-16/h2-9,12,19-20H,10-11,13-14H2,1H3/t19-,20+,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.46 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155495502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).