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

C23H16N4O — CID 7352984

IUPAC(11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile
SMILESN#Cc1c(N)nc2c(c1N)[C@@H](c1ccccc1)c1ccc3ccccc3c1O2
InChIInChI=1S/C23H16N4O/c24-12-17-20(25)19-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)21(16)28-23(19)27-22(17)26/h1-11,18H,(H4,25,26,27)/t18-/m0/s1
InChIKeyZLOJIZOYLIFSTI-SFHVURJKSA-N
MW364.41 g/mol
LogP4.56
Rot. Bonds1

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

(11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile (PubChem CID 7352984) has the molecular formula C23H16N4O and a molecular weight of 364.41 g/mol. Its IUPAC name is (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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(11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile
PubChem CID7352984
Molecular FormulaC23H16N4O
Molecular Weight364.41 g/mol
Exact Mass364.13
IUPAC Name(11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile
SMILESN#Cc1c(N)nc2c(c1N)[C@@H](c1ccccc1)c1ccc3ccccc3c1O2
InChIInChI=1S/C23H16N4O/c24-12-17-20(25)19-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)21(16)28-23(19)27-22(17)26/h1-11,18H,(H4,25,26,27)/t18-/m0/s1
InChIKeyZLOJIZOYLIFSTI-SFHVURJKSA-N
XLogP4.56
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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 (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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 (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile (CID 7352984) is (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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 (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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 (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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)nc2c(c1N)[C@@H](c1ccccc1)c1ccc3ccccc3c1O2.
What is the InChIKey of (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile?
The InChIKey is ZLOJIZOYLIFSTI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H16N4O/c24-12-17-20(25)19-18(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)21(16)28-23(19)27-22(17)26/h1-11,18H,(H4,25,26,27)/t18-/m0/s1.
What are the key properties of (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13,15-octaene-14-carbonitrile?
(11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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 364.41 g/mol, XLogP of 4.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-13,15-diamino-11-phenyl-18-oxa-16-azatetracyclo[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 7352984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).