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

C25H22ClN3O3 — CID 129431183

IUPAC(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C25H22ClN3O3/c26-16-5-7-17(8-6-16)29-14-25-11-9-20(32-25)21(22(25)24(29)31)23(30)27-12-10-15-13-28-19-4-2-1-3-18(15)19/h1-9,11,13,20-22,28H,10,12,14H2,(H,27,30)/t20-,21-,22-,25+/m1/s1
InChIKeyKCUQSZVBQFZEBC-XAISMOLKSA-N
MW447.92 g/mol
LogP3.47
Rot. Bonds5

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

(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 129431183) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[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,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID129431183
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C25H22ClN3O3/c26-16-5-7-17(8-6-16)29-14-25-11-9-20(32-25)21(22(25)24(29)31)23(30)27-12-10-15-13-28-19-4-2-1-3-18(15)19/h1-9,11,13,20-22,28H,10,12,14H2,(H,27,30)/t20-,21-,22-,25+/m1/s1
InChIKeyKCUQSZVBQFZEBC-XAISMOLKSA-N
XLogP3.47
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551847
(1S,5R,6R,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504189
(1R,5S,6R,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139685
(1S,5R,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504176
(1R,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445572
(1R,5S,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98207606
(1S,5R,6R,7R)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92845985
(1S,5R,6R,7S)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139755
(1R,5S,6R,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129382449
(1R,7S)-N-[2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210925
(1R,5R,6S,7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 8016591
(1S,5S,6S,7S)-3-(furan-2-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 22489506

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[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,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 129431183) is (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[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,5S,6S,7R)-3-(4-chlorophenyl)-N-[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,5S,6S,7R)-3-(4-chlorophenyl)-N-[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(NCCc1c[nH]c2ccccc12)[C@@H]1[C@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2.
What is the InChIKey of (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[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 KCUQSZVBQFZEBC-XAISMOLKSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c26-16-5-7-17(8-6-16)29-14-25-11-9-20(32-25)21(22(25)24(29)31)23(30)27-12-10-15-13-28-19-4-2-1-3-18(15)19/h1-9,11,13,20-22,28H,10,12,14H2,(H,27,30)/t20-,21-,22-,25+/m1/s1.
What are the key properties of (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[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 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[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 129431183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).