21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C37H20F4N2OS — CID 122435457

IUPAC21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCN1c2ccccc2Oc2cc3c(cc21)c1ccccc1n3-c1cccc2c1sc1c(-c3c(F)c(F)cc(F)c3F)cccc12
InChIInChI=1S/C37H20F4N2OS/c1-42-27-13-4-5-15-31(27)44-32-18-29-23(16-30(32)42)19-8-2-3-12-26(19)43(29)28-14-7-10-21-20-9-6-11-22(36(20)45-37(21)28)33-34(40)24(38)17-25(39)35(33)41/h2-18H,1H3
InChIKeyDPLOZVNYUOOJME-UHFFFAOYSA-N
MW616.64 g/mol
LogP11.25
Rot. Bonds2

About 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 122435457) has the molecular formula C37H20F4N2OS and a molecular weight of 616.64 g/mol. Its IUPAC name is 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID122435457
Molecular FormulaC37H20F4N2OS
Molecular Weight616.64 g/mol
Exact Mass616.12
IUPAC Name21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCN1c2ccccc2Oc2cc3c(cc21)c1ccccc1n3-c1cccc2c1sc1c(-c3c(F)c(F)cc(F)c3F)cccc12
InChIInChI=1S/C37H20F4N2OS/c1-42-27-13-4-5-15-31(27)44-32-18-29-23(16-30(32)42)19-8-2-3-12-26(19)43(29)28-14-7-10-21-20-9-6-11-22(36(20)45-37(21)28)33-34(40)24(38)17-25(39)35(33)41/h2-18H,1H3
InChIKeyDPLOZVNYUOOJME-UHFFFAOYSA-N
XLogP11.25
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.64
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 122435457) is 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CN1c2ccccc2Oc2cc3c(cc21)c1ccccc1n3-c1cccc2c1sc1c(-c3c(F)c(F)cc(F)c3F)cccc12.
What is the InChIKey of 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is DPLOZVNYUOOJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20F4N2OS/c1-42-27-13-4-5-15-31(27)44-32-18-29-23(16-30(32)42)19-8-2-3-12-26(19)43(29)28-14-7-10-21-20-9-6-11-22(36(20)45-37(21)28)33-34(40)24(38)17-25(39)35(33)41/h2-18H,1H3.
What are the key properties of 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 616.64 g/mol, XLogP of 11.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-10-[6-(2,3,5,6-tetrafluorophenyl)dibenzothiophen-4-yl]-14-oxa-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 122435457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).