(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

C19H21N3O3 — CID 154819644

IUPAC(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(Cn1ccc2ccccc21)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C19H21N3O3/c23-17-12-16-19(22(17)8-3-11-25-19)7-10-21(16)18(24)13-20-9-6-14-4-1-2-5-15(14)20/h1-2,4-6,9,16H,3,7-8,10-13H2/t16-,19+/m1/s1
InChIKeyLMZNFWIGKOZOAC-APWZRJJASA-N
MW339.39 g/mol
LogP1.59
Rot. Bonds2

About (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one

(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (PubChem CID 154819644) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.

Molecular Properties

Compound Name(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
PubChem CID154819644
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
SMILESO=C(Cn1ccc2ccccc21)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13
InChIInChI=1S/C19H21N3O3/c23-17-12-16-19(22(17)8-3-11-25-19)7-10-21(16)18(24)13-20-9-6-14-4-1-2-5-15(14)20/h1-2,4-6,9,16H,3,7-8,10-13H2/t16-,19+/m1/s1
InChIKeyLMZNFWIGKOZOAC-APWZRJJASA-N
XLogP1.59
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-4-[3-(benzenesulfonyl)propanoyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155498796
(1S,5R)-4-(1-methylindole-3-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819633
(1S,5R)-4-[2-(1,2-benzoxazol-3-yl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154818656
(1S,5R)-4-[2-(3-chloro-4-hydroxyphenyl)acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154821124
(1S,5R)-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154816961
(1S,5R)-4-(2-methoxybenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819291
(1S,8R)-9-[2-(1,3-benzoxazol-2-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155504067
(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155492859
(1S,5R)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154817609
(1S,8R)-9-[2-(4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816119
formic acid;(1S,5R)-4-(4-oxo-3H-quinazoline-2-carbonyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 155940429
(1S,8R)-9-[3-(4-hydroxyphenyl)propanoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155501315

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The IUPAC name of (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one (CID 154819644) is (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one.
What is the SMILES notation for (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The canonical SMILES for (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is O=C(Cn1ccc2ccccc21)N1CC[C@@]23OCCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
The InChIKey is LMZNFWIGKOZOAC-APWZRJJASA-N. The full InChI is InChI=1S/C19H21N3O3/c23-17-12-16-19(22(17)8-3-11-25-19)7-10-21(16)18(24)13-20-9-6-14-4-1-2-5-15(14)20/h1-2,4-6,9,16H,3,7-8,10-13H2/t16-,19+/m1/s1.
What are the key properties of (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one?
(1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one has a molecular weight of 339.39 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-4-(2-indol-1-ylacetyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one is sourced from PubChem (CID 154819644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).