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

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

(1S,5S,6R,7S)-N-(2-chlorophenyl)-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 99885238) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is (1S,5S,6R,7S)-N-(2-chlorophenyl)-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	(1S,5S,6R,7S)-N-(2-chlorophenyl)-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	99885238
Molecular Formula	C25H22ClN3O3
Molecular Weight	447.92 g/mol
Exact Mass	447.13
IUPAC Name	(1S,5S,6R,7S)-N-(2-chlorophenyl)-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(Nc1ccccc1Cl)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2
InChI	InChI=1S/C25H22ClN3O3/c26-17-6-2-4-8-19(17)28-23(30)21-20-9-11-25(32-20)14-29(24(31)22(21)25)12-10-15-13-27-18-7-3-1-5-16(15)18/h1-9,11,13,20-22,27H,10,12,14H2,(H,28,30)/t20-,21-,22+,25+/m0/s1
InChIKey	JKCDUQKQKPKOSA-VRIJDZSUSA-N
XLogP	3.78
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	447.92
LogP ≤ 5	3.78
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 (1S,5S,6R,7S)-N-(2-chlorophenyl)-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 (1S,5S,6R,7S)-N-(2-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99885238) is (1S,5S,6R,7S)-N-(2-chlorophenyl)-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 (1S,5S,6R,7S)-N-(2-chlorophenyl)-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 (1S,5S,6R,7S)-N-(2-chlorophenyl)-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(Nc1ccccc1Cl)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2.

What is the InChIKey of (1S,5S,6R,7S)-N-(2-chlorophenyl)-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 JKCDUQKQKPKOSA-VRIJDZSUSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-17-6-2-4-8-19(17)28-23(30)21-20-9-11-25(32-20)14-29(24(31)22(21)25)12-10-15-13-27-18-7-3-1-5-16(15)18/h1-9,11,13,20-22,27H,10,12,14H2,(H,28,30)/t20-,21-,22+,25+/m0/s1.

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

(1S,5S,6R,7S)-N-(2-chlorophenyl)-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 447.92 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7S)-N-(2-chlorophenyl)-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 99885238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).