(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C23H22FN3O3 — CID 125431099

IUPAC(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H22FN3O3/c1-23-11-17(15-4-2-3-5-19(15)30-23)20(21(25)28)22(29)27(23)9-8-13-12-26-18-7-6-14(24)10-16(13)18/h2-7,10,12,17,20,26H,8-9,11H2,1H3,(H2,25,28)/t17-,20-,23-/m0/s1
InChIKeyIOUNTCGRCGFHJN-NYDSKATKSA-N
MW407.45 g/mol
LogP3.08
Rot. Bonds4

About (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125431099) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125431099
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H22FN3O3/c1-23-11-17(15-4-2-3-5-19(15)30-23)20(21(25)28)22(29)27(23)9-8-13-12-26-18-7-6-14(24)10-16(13)18/h2-7,10,12,17,20,26H,8-9,11H2,1H3,(H2,25,28)/t17-,20-,23-/m0/s1
InChIKeyIOUNTCGRCGFHJN-NYDSKATKSA-N
XLogP3.08
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128962649
(1R,9S,12R)-9-methyl-11-oxo-10-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429736
10-[2-(benzimidazol-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 128963256
(1R,9R,12S)-10-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125427985
(1R,9S,12S)-9-methyl-11-oxo-10-[2-(4-sulfamoylphenyl)ethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 51668874
(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125431365
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3,3-dimethyl-1-oxo-4H-isochromene-4-carboxamide
CID 4971032
(1R,9S,12R)-10-(2-hydroxyethyl)-9-methyl-N-(2-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 6574741
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-N'-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 41025250
5-fluoro-3-[(2R,4S)-2-methyl-4-(nitromethyl)-3,4-dihydrochromen-2-yl]-1H-indole
CID 132915606
N-(2,5-dimethylphenyl)-10-ethyl-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23903975
(1R,9R,12S)-10-ethyl-9-methyl-11-oxo-N-[(1R)-1-phenylethyl]-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 124719914

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125431099) is (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is IOUNTCGRCGFHJN-NYDSKATKSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-23-11-17(15-4-2-3-5-19(15)30-23)20(21(25)28)22(29)27(23)9-8-13-12-26-18-7-6-14(24)10-16(13)18/h2-7,10,12,17,20,26H,8-9,11H2,1H3,(H2,25,28)/t17-,20-,23-/m0/s1.
What are the key properties of (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S)-10-[2-(5-fluoro-1H-indol-3-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125431099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).