(11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene

C24H17N3O2 — CID 7154568

IUPAC(11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene
SMILESCOc1ccccc1[C@@H]1N=C2Oc3ccccc3C=C2c2nc3ccccc3n21
InChIInChI=1S/C24H17N3O2/c1-28-21-13-7-3-9-16(21)22-26-24-17(14-15-8-2-6-12-20(15)29-24)23-25-18-10-4-5-11-19(18)27(22)23/h2-14,22H,1H3/t22-/m1/s1
InChIKeyDRINXJCNDFXDEI-JOCHJYFZSA-N
MW379.42 g/mol
LogP4.94
Rot. Bonds2

About (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene

(11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene (PubChem CID 7154568) has the molecular formula C24H17N3O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name(11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene
PubChem CID7154568
Molecular FormulaC24H17N3O2
Molecular Weight379.42 g/mol
Exact Mass379.13
IUPAC Name(11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene
SMILESCOc1ccccc1[C@@H]1N=C2Oc3ccccc3C=C2c2nc3ccccc3n21
InChIInChI=1S/C24H17N3O2/c1-28-21-13-7-3-9-16(21)22-26-24-17(14-15-8-2-6-12-20(15)29-24)23-25-18-10-4-5-11-19(18)27(22)23/h2-14,22H,1H3/t22-/m1/s1
InChIKeyDRINXJCNDFXDEI-JOCHJYFZSA-N
XLogP4.94
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene?
The IUPAC name of (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene (CID 7154568) is (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene?
The canonical SMILES for (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene is COc1ccccc1[C@@H]1N=C2Oc3ccccc3C=C2c2nc3ccccc3n21.
What is the InChIKey of (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene?
The InChIKey is DRINXJCNDFXDEI-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H17N3O2/c1-28-21-13-7-3-9-16(21)22-26-24-17(14-15-8-2-6-12-20(15)29-24)23-25-18-10-4-5-11-19(18)27(22)23/h2-14,22H,1H3/t22-/m1/s1.
What are the key properties of (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene?
(11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene has a molecular weight of 379.42 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2-methoxyphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2,4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 7154568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).