(1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene

C19H17NO — CID 139052600

IUPAC(1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene
SMILESCC1(C)C2=Cc3ccccc3[C@H]2[C@@H]2ON1c1ccccc12
InChIInChI=1S/C19H17NO/c1-19(2)15-11-12-7-3-4-8-13(12)17(15)18-14-9-5-6-10-16(14)20(19)21-18/h3-11,17-18H,1-2H3/t17-,18-/m1/s1
InChIKeyGOBUKTLJZIVDKK-QZTJIDSGSA-N
MW275.35 g/mol
LogP4.45
Rot. Bonds

About (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene

(1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene (PubChem CID 139052600) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene.

Molecular Properties

Compound Name(1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene
PubChem CID139052600
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name(1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene
SMILESCC1(C)C2=Cc3ccccc3[C@H]2[C@@H]2ON1c1ccccc12
InChIInChI=1S/C19H17NO/c1-19(2)15-11-12-7-3-4-8-13(12)17(15)18-14-9-5-6-10-16(14)20(19)21-18/h3-11,17-18H,1-2H3/t17-,18-/m1/s1
InChIKeyGOBUKTLJZIVDKK-QZTJIDSGSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene?
The IUPAC name of (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene (CID 139052600) is (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene.
What is the SMILES notation for (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene?
The canonical SMILES for (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene is CC1(C)C2=Cc3ccccc3[C@H]2[C@@H]2ON1c1ccccc12.
What is the InChIKey of (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene?
The InChIKey is GOBUKTLJZIVDKK-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H17NO/c1-19(2)15-11-12-7-3-4-8-13(12)17(15)18-14-9-5-6-10-16(14)20(19)21-18/h3-11,17-18H,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene?
(1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene has a molecular weight of 275.35 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-11,11-dimethyl-19-oxa-12-azapentacyclo[10.6.1.02,10.03,8.013,18]nonadeca-3,5,7,9,13,15,17-heptaene is sourced from PubChem (CID 139052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).