(1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99980579) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	99980579
Molecular Formula	C25H22FN3O3
Molecular Weight	431.47 g/mol
Exact Mass	431.16
IUPAC Name	(1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(Nc1cccc(F)c1)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2
InChI	InChI=1S/C25H22FN3O3/c26-16-4-3-5-17(12-16)28-23(30)21-20-8-10-25(32-20)14-29(24(31)22(21)25)11-9-15-13-27-19-7-2-1-6-18(15)19/h1-8,10,12-13,20-22,27H,9,11,14H2,(H,28,30)/t20-,21-,22-,25-/m0/s1
InChIKey	DPNUBZLYEMIGGS-UEOMBKFZSA-N
XLogP	3.27
TPSA	74.43 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99980579) is (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1cccc(F)c1)[C@H]1[C@@H]2C=C[C@@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2.

What is the InChIKey of (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is DPNUBZLYEMIGGS-UEOMBKFZSA-N. The full InChI is InChI=1S/C25H22FN3O3/c26-16-4-3-5-17(12-16)28-23(30)21-20-8-10-25(32-20)14-29(24(31)22(21)25)11-9-15-13-27-19-7-2-1-6-18(15)19/h1-8,10,12-13,20-22,27H,9,11,14H2,(H,28,30)/t20-,21-,22-,25-/m0/s1.

What are the key properties of (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R,7S)-N-(3-fluorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 99980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).