(1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H21ClN2O3 — CID 154818928

IUPAC(1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC[C@]23OCCN13
InChIInChI=1S/C21H21ClN2O3/c22-16-4-6-17(7-5-16)27-18-3-1-2-15(12-18)14-23-9-8-21-19(23)13-20(25)24(21)10-11-26-21/h1-7,12,19H,8-11,13-14H2/t19-,21+/m1/s1
InChIKeyNAPJTUWKTMKAGJ-CTNGQTDRSA-N
MW384.86 g/mol
LogP3.67
Rot. Bonds4

About (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154818928) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154818928
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC[C@]23OCCN13
InChIInChI=1S/C21H21ClN2O3/c22-16-4-6-17(7-5-16)27-18-3-1-2-15(12-18)14-23-9-8-21-19(23)13-20(25)24(21)10-11-26-21/h1-7,12,19H,8-11,13-14H2/t19-,21+/m1/s1
InChIKeyNAPJTUWKTMKAGJ-CTNGQTDRSA-N
XLogP3.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(3-piperidin-1-ylpropoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504905
(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502321
(1S,8R)-9-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154819987
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-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492762
(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
(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155500940
9-[[3-(4-chlorophenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 67535423
(1S,3S,8R)-9-[(4-chloro-2-fluorophenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154822583
(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
CID 74239025

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154818928) is (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC[C@]23OCCN13.
What is the InChIKey of (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is NAPJTUWKTMKAGJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-16-4-6-17(7-5-16)27-18-3-1-2-15(12-18)14-23-9-8-21-19(23)13-20(25)24(21)10-11-26-21/h1-7,12,19H,8-11,13-14H2/t19-,21+/m1/s1.
What are the key properties of (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 384.86 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154818928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).