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

C22H24N2O3 — CID 155506569

IUPAC(1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cccc(OCc4ccccc4)c3)CC[C@]23OCCN13
InChIInChI=1S/C22H24N2O3/c25-21-14-20-22(24(21)11-12-27-22)9-10-23(20)15-18-7-4-8-19(13-18)26-16-17-5-2-1-3-6-17/h1-8,13,20H,9-12,14-16H2/t20-,22+/m1/s1
InChIKeyNTFAJZGTJWRIMD-IRLDBZIGSA-N
MW364.44 g/mol
LogP2.80
Rot. Bonds5

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

(1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155506569) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155506569
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name(1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C1C[C@H]2N(Cc3cccc(OCc4ccccc4)c3)CC[C@]23OCCN13
InChIInChI=1S/C22H24N2O3/c25-21-14-20-22(24(21)11-12-27-22)9-10-23(20)15-18-7-4-8-19(13-18)26-16-17-5-2-1-3-6-17/h1-8,13,20H,9-12,14-16H2/t20-,22+/m1/s1
InChIKeyNTFAJZGTJWRIMD-IRLDBZIGSA-N
XLogP2.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[[3-(4-chlorophenoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818928
(1S,8R)-9-[[4-(2-phenylethoxy)phenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155502321
methyl 3-[[(1S,5R)-7-oxo-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-4-yl]methyl]benzoate
CID 155499717
(1S,8R)-9-[2-(2-phenylmethoxyphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509837
(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-[(3-fluoro-4-methoxyphenyl)methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492762
(1S,5R)-4-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155500940
5,5-dicyclopropyl-3-[(3-phenylmethoxyphenyl)methyl]imidazolidine-2,4-dione
CID 60619542
N-methyl-1-[1-[(3-phenylmethoxyphenyl)methyl]azetidin-2-yl]methanamine
CID 129211083
(1R,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 7464151
(1S,8aS)-1-cyclohexyl-2-[(3-phenylmethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 1353367

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155506569) is (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C1C[C@H]2N(Cc3cccc(OCc4ccccc4)c3)CC[C@]23OCCN13.
What is the InChIKey of (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is NTFAJZGTJWRIMD-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-21-14-20-22(24(21)11-12-27-22)9-10-23(20)15-18-7-4-8-19(13-18)26-16-17-5-2-1-3-6-17/h1-8,13,20H,9-12,14-16H2/t20-,22+/m1/s1.
What are the key properties of (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 364.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[(3-phenylmethoxyphenyl)methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155506569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).