(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C23H26N2O3 — CID 155502321

IUPAC(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3ccc(OCCc4ccccc4)cc3)CC[C@]23OCCN13
InChIInChI=1S/C23H26N2O3/c26-22-16-21-23(25(22)13-15-28-23)11-12-24(21)17-19-6-8-20(9-7-19)27-14-10-18-4-2-1-3-5-18/h1-9,21H,10-17H2/t21-,23+/m1/s1
InChIKeyFWCVHJAWRIXSNK-GGAORHGYSA-N
MW378.47 g/mol
LogP2.84
Rot. Bonds6

About (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155502321) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155502321
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3ccc(OCCc4ccccc4)cc3)CC[C@]23OCCN13
InChIInChI=1S/C23H26N2O3/c26-22-16-21-23(25(22)13-15-28-23)11-12-24(21)17-19-6-8-20(9-7-19)27-14-10-18-4-2-1-3-5-18/h1-9,21H,10-17H2/t21-,23+/m1/s1
InChIKeyFWCVHJAWRIXSNK-GGAORHGYSA-N
XLogP2.84
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819987
(1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155506569
(1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818928
(1S,8R)-9-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504905
(1S,4R,8R)-9-benzyl-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154571867
(1S,5R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817174
methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
CID 155499717
(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155500940
(1S,5R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492762
(1S,8R)-9-[2-(2-phenylmethoxyphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509837
(1S,4R,8R)-4-phenyl-9-[(4-propan-2-ylphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818301
(1S,8R)-9-(2-propoxybenzoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823385

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155502321) is (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3ccc(OCCc4ccccc4)cc3)CC[C@]23OCCN13.
What is the InChIKey of (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is FWCVHJAWRIXSNK-GGAORHGYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22-16-21-23(25(22)13-15-28-23)11-12-24(21)17-19-6-8-20(9-7-19)27-14-10-18-4-2-1-3-5-18/h1-9,21H,10-17H2/t21-,23+/m1/s1.
What are the key properties of (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 378.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155502321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).