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

C21H21N3O3 — CID 154816819

IUPAC(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1cccnc1)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C21H21N3O3/c25-19(11-15-5-4-9-22-13-15)23-10-8-21-18(23)12-20(26)24(21)14-17(27-21)16-6-2-1-3-7-16/h1-7,9,13,17-18H,8,10-12,14H2/t17-,18-,21+/m1/s1
InChIKeyZAXFPZYJBVLNPX-OPYAIIAOSA-N
MW363.42 g/mol
LogP1.93
Rot. Bonds3

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

(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816819) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816819
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(Cc1cccnc1)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13
InChIInChI=1S/C21H21N3O3/c25-19(11-15-5-4-9-22-13-15)23-10-8-21-18(23)12-20(26)24(21)14-17(27-21)16-6-2-1-3-7-16/h1-7,9,13,17-18H,8,10-12,14H2/t17-,18-,21+/m1/s1
InChIKeyZAXFPZYJBVLNPX-OPYAIIAOSA-N
XLogP1.93
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,8R)-3-phenyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816289
(1S,3R,8R)-9-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509250
(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
(1S,3S,8R)-9-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154821930
(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,3R,8R)-9-(4-chloro-3-methylbenzoyl)-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155499753
(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509596
(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
(1S,3S,8R)-9-[(2-methylpyrimidin-4-yl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155492015
1-[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-2-pyridin-3-ylethanone
CID 134706619
(1S,3S,8R)-3-phenyl-9-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154820978
(1S,3S,8R)-9-[(5-fluoro-2-methylphenyl)methyl]-3-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509816

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816819) is (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(Cc1cccnc1)N1CC[C@@]23O[C@@H](c4ccccc4)CN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is ZAXFPZYJBVLNPX-OPYAIIAOSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19(11-15-5-4-9-22-13-15)23-10-8-21-18(23)12-20(26)24(21)14-17(27-21)16-6-2-1-3-7-16/h1-7,9,13,17-18H,8,10-12,14H2/t17-,18-,21+/m1/s1.
What are the key properties of (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 363.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-3-phenyl-9-(2-pyridin-3-ylacetyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).