(1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C23H21N3O4 — CID 51027849

IUPAC(1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(Cc3cccnc3)C(=O)[C@H]42)cc1
InChIInChI=1S/C23H21N3O4/c1-29-14-6-4-13(5-7-14)20-19-15-9-16(21(19)30-25-20)18-17(15)22(27)26(23(18)28)11-12-3-2-8-24-10-12/h2-8,10,15-19,21H,9,11H2,1H3/t15-,16+,17+,18-,19+,21+/m1/s1
InChIKeyKOETZVQCCIGIOF-HBYOXCMTSA-N
MW403.44 g/mol
LogP2.26
Rot. Bonds4

About (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

(1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 51027849) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID51027849
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name(1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESCOc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(Cc3cccnc3)C(=O)[C@H]42)cc1
InChIInChI=1S/C23H21N3O4/c1-29-14-6-4-13(5-7-14)20-19-15-9-16(21(19)30-25-20)18-17(15)22(27)26(23(18)28)11-12-3-2-8-24-10-12/h2-8,10,15-19,21H,9,11H2,1H3/t15-,16+,17+,18-,19+,21+/m1/s1
InChIKeyKOETZVQCCIGIOF-HBYOXCMTSA-N
XLogP2.26
TPSA81.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 51027849) is (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(Cc3cccnc3)C(=O)[C@H]42)cc1.
What is the InChIKey of (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is KOETZVQCCIGIOF-HBYOXCMTSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-29-14-6-4-13(5-7-14)20-19-15-9-16(21(19)30-25-20)18-17(15)22(27)26(23(18)28)11-12-3-2-8-24-10-12/h2-8,10,15-19,21H,9,11H2,1H3/t15-,16+,17+,18-,19+,21+/m1/s1.
What are the key properties of (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
(1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 403.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,8S,12R)-5-(4-methoxyphenyl)-10-(pyridin-3-ylmethyl)-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 51027849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).