(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C22H24N2O4 — CID 135106566

IUPAC(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cccc(Oc2ccc(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4=O)cc2)c1
InChIInChI=1S/C22H24N2O4/c1-15-4-3-5-20(10-15)28-19-8-6-16(7-9-19)22(26)24-11-17-13-27-14-18(12-24)23(2)21(17)25/h3-10,17-18H,11-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyYQHNUPWRDFQDAD-MSOLQXFVSA-N
MW380.44 g/mol
LogP2.72
Rot. Bonds3

About (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135106566) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135106566
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCc1cccc(Oc2ccc(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4=O)cc2)c1
InChIInChI=1S/C22H24N2O4/c1-15-4-3-5-20(10-15)28-19-8-6-16(7-9-19)22(26)24-11-17-13-27-14-18(12-24)23(2)21(17)25/h3-10,17-18H,11-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyYQHNUPWRDFQDAD-MSOLQXFVSA-N
XLogP2.72
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-9-methyl-7-(2,4,6-trimethylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135091379
(1S,5R)-7-(2,3-dihydro-1-benzofuran-5-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916249
(1S,5R)-7-(6-aminopyridine-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155910844
(1S,5R)-7-(5-chlorofuran-2-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155913735
formic acid;methyl 5-[(1S,5R)-9-methyl-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]pyridine-3-carboxylate
CID 155972751
(1S,5R)-7-(imidazo[1,2-b]pyridazine-3-carbonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155916430
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(4-phenoxyphenyl)methanone
CID 26003226
[4-(3-methylphenoxy)phenyl]-(1-pyrrolidin-3-ylpyrrolidin-2-yl)methanone
CID 68811142
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121095297
(1R,5S)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133694
(1R,2S,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6542328
(1S,5R)-9-methyl-7-[(5-methylfuran-2-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135118257

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135106566) is (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is Cc1cccc(Oc2ccc(C(=O)N3C[C@@H]4COC[C@H](C3)N(C)C4=O)cc2)c1.
What is the InChIKey of (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is YQHNUPWRDFQDAD-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-4-3-5-20(10-15)28-19-8-6-16(7-9-19)22(26)24-11-17-13-27-14-18(12-24)23(2)21(17)25/h3-10,17-18H,11-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 380.44 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-[4-(3-methylphenoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135106566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).