(1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C19H20FN3O3 — CID 154816048

IUPAC(1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C19H20FN3O3/c1-11-13(14-8-12(20)2-3-15(14)21-11)9-17(24)22-5-4-19-16(22)10-18(25)23(19)6-7-26-19/h2-3,8,16,21H,4-7,9-10H2,1H3/t16-,19+/m1/s1
InChIKeyKQFLJJFCDMMJSQ-APWZRJJASA-N
MW357.39 g/mol
LogP1.72
Rot. Bonds2

About (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154816048) has the molecular formula C19H20FN3O3 and a molecular weight of 357.39 g/mol. Its IUPAC name is (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154816048
Molecular FormulaC19H20FN3O3
Molecular Weight357.39 g/mol
Exact Mass357.15
IUPAC Name(1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C19H20FN3O3/c1-11-13(14-8-12(20)2-3-15(14)21-11)9-17(24)22-5-4-19-16(22)10-18(25)23(19)6-7-26-19/h2-3,8,16,21H,4-7,9-10H2,1H3/t16-,19+/m1/s1
InChIKeyKQFLJJFCDMMJSQ-APWZRJJASA-N
XLogP1.72
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154816048) is (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is KQFLJJFCDMMJSQ-APWZRJJASA-N. The full InChI is InChI=1S/C19H20FN3O3/c1-11-13(14-8-12(20)2-3-15(14)21-11)9-17(24)22-5-4-19-16(22)10-18(25)23(19)6-7-26-19/h2-3,8,16,21H,4-7,9-10H2,1H3/t16-,19+/m1/s1.
What are the key properties of (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 357.39 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154816048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).