9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

C26H25FN2O — CID 50939139

IUPAC9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCc1coc2c1C1NC(c3ccc(F)cc3)=NC1c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C26H25FN2O/c1-14-13-30-24-18-10-11-19-17(5-4-12-26(19,2)3)21(18)23-22(20(14)24)28-25(29-23)15-6-8-16(27)9-7-15/h6-11,13,22-23H,4-5,12H2,1-3H3,(H,28,29)
InChIKeyKZXYINMSGYWCBZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.15
Rot. Bonds1

About 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (PubChem CID 50939139) has the molecular formula C26H25FN2O and a molecular weight of 400.50 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.

Molecular Properties

Compound Name9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
PubChem CID50939139
Molecular FormulaC26H25FN2O
Molecular Weight400.50 g/mol
Exact Mass400.20
IUPAC Name9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCc1coc2c1C1NC(c3ccc(F)cc3)=NC1c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C26H25FN2O/c1-14-13-30-24-18-10-11-19-17(5-4-12-26(19,2)3)21(18)23-22(20(14)24)28-25(29-23)15-6-8-16(27)9-7-15/h6-11,13,22-23H,4-5,12H2,1-3H3,(H,28,29)
InChIKeyKZXYINMSGYWCBZ-UHFFFAOYSA-N
XLogP6.15
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The IUPAC name of 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (CID 50939139) is 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.
What is the SMILES notation for 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The canonical SMILES for 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is Cc1coc2c1C1NC(c3ccc(F)cc3)=NC1c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The InChIKey is KZXYINMSGYWCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O/c1-14-13-30-24-18-10-11-19-17(5-4-12-26(19,2)3)21(18)23-22(20(14)24)28-25(29-23)15-6-8-16(27)9-7-15/h6-11,13,22-23H,4-5,12H2,1-3H3,(H,28,29).
What are the key properties of 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene has a molecular weight of 400.50 g/mol, XLogP of 6.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is sourced from PubChem (CID 50939139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).