5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

C30H36N2OS — CID 123181283

IUPAC5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESc1ccc2c(c1)Sc1ccccc1N2C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31
InChIInChI=1S/C30H36N2OS/c1-4-12-26-23(9-1)32-22-17-16-19(18-21(22)20-8-7-13-27(33-26)30(20)32)31-24-10-2-5-14-28(24)34-29-15-6-3-11-25(29)31/h2-3,5-6,10-11,14-15,19-23,26-27,30H,1,4,7-9,12-13,16-18H2
InChIKeyFNFFWYCWYSPACI-UHFFFAOYSA-N
MW472.70 g/mol
LogP7.02
Rot. Bonds1

About 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane

5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (PubChem CID 123181283) has the molecular formula C30H36N2OS and a molecular weight of 472.70 g/mol. Its IUPAC name is 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.

Molecular Properties

Compound Name5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
PubChem CID123181283
Molecular FormulaC30H36N2OS
Molecular Weight472.70 g/mol
Exact Mass472.25
IUPAC Name5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane
SMILESc1ccc2c(c1)Sc1ccccc1N2C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31
InChIInChI=1S/C30H36N2OS/c1-4-12-26-23(9-1)32-22-17-16-19(18-21(22)20-8-7-13-27(33-26)30(20)32)31-24-10-2-5-14-28(24)34-29-15-6-3-11-25(29)31/h2-3,5-6,10-11,14-15,19-23,26-27,30H,1,4,7-9,12-13,16-18H2
InChIKeyFNFFWYCWYSPACI-UHFFFAOYSA-N
XLogP7.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The IUPAC name of 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane (CID 123181283) is 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane.
What is the SMILES notation for 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The canonical SMILES for 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is c1ccc2c(c1)Sc1ccccc1N2C1CCC2C(C1)C1CCCC3OC4CCCCC4N2C31.
What is the InChIKey of 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
The InChIKey is FNFFWYCWYSPACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2OS/c1-4-12-26-23(9-1)32-22-17-16-19(18-21(22)20-8-7-13-27(33-26)30(20)32)31-24-10-2-5-14-28(24)34-29-15-6-3-11-25(29)31/h2-3,5-6,10-11,14-15,19-23,26-27,30H,1,4,7-9,12-13,16-18H2.
What are the key properties of 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane?
5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane has a molecular weight of 472.70 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenothiazin-10-yl-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosane is sourced from PubChem (CID 123181283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).