4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile

C24H18ClN3O2 — CID 167387167

IUPAC4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile
SMILESN#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@@]2(O)[C@@H]2NC[C@@H]2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H18ClN3O2/c25-17-10-19-22(27-12-17)23(29)21-18(13-28-21)20(15-4-2-1-3-5-15)24(23,30-19)16-8-6-14(11-26)7-9-16/h1-10,12,18,20-21,28-29H,13H2/t18-,20-,21-,23+,24+/m1/s1
InChIKeyIRFQDHRARVSKGD-HCUFJMGCSA-N
MW415.88 g/mol
LogP3.47
Rot. Bonds2

About 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile

4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile (PubChem CID 167387167) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile
PubChem CID167387167
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile
SMILESN#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@@]2(O)[C@@H]2NC[C@@H]2[C@H]3c2ccccc2)cc1
InChIInChI=1S/C24H18ClN3O2/c25-17-10-19-22(27-12-17)23(29)21-18(13-28-21)20(15-4-2-1-3-5-15)24(23,30-19)16-8-6-14(11-26)7-9-16/h1-10,12,18,20-21,28-29H,13H2/t18-,20-,21-,23+,24+/m1/s1
InChIKeyIRFQDHRARVSKGD-HCUFJMGCSA-N
XLogP3.47
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile?
The IUPAC name of 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile (CID 167387167) is 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile?
The canonical SMILES for 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile is N#Cc1ccc([C@@]23Oc4cc(Cl)cnc4[C@@]2(O)[C@@H]2NC[C@@H]2[C@H]3c2ccccc2)cc1.
What is the InChIKey of 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile?
The InChIKey is IRFQDHRARVSKGD-HCUFJMGCSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c25-17-10-19-22(27-12-17)23(29)21-18(13-28-21)20(15-4-2-1-3-5-15)24(23,30-19)16-8-6-14(11-26)7-9-16/h1-10,12,18,20-21,28-29H,13H2/t18-,20-,21-,23+,24+/m1/s1.
What are the key properties of 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile?
4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile has a molecular weight of 415.88 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,9R,10S,11S,14R)-5-chloro-1-hydroxy-10-phenyl-8-oxa-3,13-diazatetracyclo[7.5.0.02,7.011,14]tetradeca-2(7),3,5-trien-9-yl]benzonitrile is sourced from PubChem (CID 167387167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).