(12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

C25H17NO2S — CID 2173285

IUPAC(12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESCc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)s1
InChIInChI=1S/C25H17NO2S/c1-14-10-13-20(29-14)24-23-22(17-8-4-5-9-19(17)28-25(23)27)21-16-7-3-2-6-15(16)11-12-18(21)26-24/h2-13,24,26H,1H3/t24-/m0/s1
InChIKeyRRWUMKFGTJQKBA-DEOSSOPVSA-N
MW395.48 g/mol
LogP6.50
Rot. Bonds1

About (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one

(12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (PubChem CID 2173285) has the molecular formula C25H17NO2S and a molecular weight of 395.48 g/mol. Its IUPAC name is (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.

Molecular Properties

Compound Name(12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
PubChem CID2173285
Molecular FormulaC25H17NO2S
Molecular Weight395.48 g/mol
Exact Mass395.10
IUPAC Name(12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
SMILESCc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)s1
InChIInChI=1S/C25H17NO2S/c1-14-10-13-20(29-14)24-23-22(17-8-4-5-9-19(17)28-25(23)27)21-16-7-3-2-6-15(16)11-12-18(21)26-24/h2-13,24,26H,1H3/t24-/m0/s1
InChIKeyRRWUMKFGTJQKBA-DEOSSOPVSA-N
XLogP6.50
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The IUPAC name of (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one (CID 2173285) is (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one.
What is the SMILES notation for (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The canonical SMILES for (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is Cc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)s1.
What is the InChIKey of (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
The InChIKey is RRWUMKFGTJQKBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H17NO2S/c1-14-10-13-20(29-14)24-23-22(17-8-4-5-9-19(17)28-25(23)27)21-16-7-3-2-6-15(16)11-12-18(21)26-24/h2-13,24,26H,1H3/t24-/m0/s1.
What are the key properties of (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one?
(12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one has a molecular weight of 395.48 g/mol, XLogP of 6.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-12-(5-methylthiophen-2-yl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one is sourced from PubChem (CID 2173285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).