(11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile

C23H16ClN4O+ — CID 7352975

IUPAC(11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile
SMILESN#Cc1c(N)[nH+]c2c(c1N)[C@H](c1ccc(Cl)cc1)c1ccc3ccccc3c1O2
InChIInChI=1S/C23H15ClN4O/c24-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)21(16)29-23-19(18)20(26)17(11-25)22(27)28-23/h1-10,18H,(H4,26,27,28)/p+1/t18-/m1/s1
InChIKeyZWFCJBALHHWLJY-GOSISDBHSA-O
MW399.86 g/mol
LogP4.63
Rot. Bonds1

About (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile

(11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile (PubChem CID 7352975) has the molecular formula C23H16ClN4O+ and a molecular weight of 399.86 g/mol. Its IUPAC name is (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile.

Molecular Properties

Compound Name(11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile
PubChem CID7352975
Molecular FormulaC23H16ClN4O+
Molecular Weight399.86 g/mol
Exact Mass399.10
IUPAC Name(11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile
SMILESN#Cc1c(N)[nH+]c2c(c1N)[C@H](c1ccc(Cl)cc1)c1ccc3ccccc3c1O2
InChIInChI=1S/C23H15ClN4O/c24-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)21(16)29-23-19(18)20(26)17(11-25)22(27)28-23/h1-10,18H,(H4,26,27,28)/p+1/t18-/m1/s1
InChIKeyZWFCJBALHHWLJY-GOSISDBHSA-O
XLogP4.63
TPSA99.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile?
The IUPAC name of (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile (CID 7352975) is (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile.
What is the SMILES notation for (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile?
The canonical SMILES for (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile is N#Cc1c(N)[nH+]c2c(c1N)[C@H](c1ccc(Cl)cc1)c1ccc3ccccc3c1O2.
What is the InChIKey of (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile?
The InChIKey is ZWFCJBALHHWLJY-GOSISDBHSA-O. The full InChI is InChI=1S/C23H15ClN4O/c24-14-8-5-13(6-9-14)18-16-10-7-12-3-1-2-4-15(12)21(16)29-23-19(18)20(26)17(11-25)22(27)28-23/h1-10,18H,(H4,26,27,28)/p+1/t18-/m1/s1.
What are the key properties of (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile?
(11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile has a molecular weight of 399.86 g/mol, XLogP of 4.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-13,15-diamino-11-(4-chlorophenyl)-18-oxa-16-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile is sourced from PubChem (CID 7352975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).