4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene

C43H29F2N3O — CID 134389224

IUPAC4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
SMILESCC1(C)c2cc(-c3ccc4cc(C5=CN6c7oc8ccccc8c7NC6C=C5)ccc4c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C43H29F2N3O/c1-43(2)35-21-28(11-14-32(35)33-15-12-29(22-36(33)43)31-16-17-38(44)46-41(31)45)26-8-7-25-20-27(10-9-24(25)19-26)30-13-18-39-47-40-34-5-3-4-6-37(34)49-42(40)48(39)23-30/h3-23,39,47H,1-2H3
InChIKeyDXSIIWUXEVJLEU-UHFFFAOYSA-N
MW641.72 g/mol
LogP11.07
Rot. Bonds3

About 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene

4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene (PubChem CID 134389224) has the molecular formula C43H29F2N3O and a molecular weight of 641.72 g/mol. Its IUPAC name is 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene.

Molecular Properties

Compound Name4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
PubChem CID134389224
Molecular FormulaC43H29F2N3O
Molecular Weight641.72 g/mol
Exact Mass641.23
IUPAC Name4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene
SMILESCC1(C)c2cc(-c3ccc4cc(C5=CN6c7oc8ccccc8c7NC6C=C5)ccc4c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21
InChIInChI=1S/C43H29F2N3O/c1-43(2)35-21-28(11-14-32(35)33-15-12-29(22-36(33)43)31-16-17-38(44)46-41(31)45)26-8-7-25-20-27(10-9-24(25)19-26)30-13-18-39-47-40-34-5-3-4-6-37(34)49-42(40)48(39)23-30/h3-23,39,47H,1-2H3
InChIKeyDXSIIWUXEVJLEU-UHFFFAOYSA-N
XLogP11.07
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The IUPAC name of 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene (CID 134389224) is 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene.
What is the SMILES notation for 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The canonical SMILES for 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene is CC1(C)c2cc(-c3ccc4cc(C5=CN6c7oc8ccccc8c7NC6C=C5)ccc4c3)ccc2-c2ccc(-c3ccc(F)nc3F)cc21.
What is the InChIKey of 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
The InChIKey is DXSIIWUXEVJLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F2N3O/c1-43(2)35-21-28(11-14-32(35)33-15-12-29(22-36(33)43)31-16-17-38(44)46-41(31)45)26-8-7-25-20-27(10-9-24(25)19-26)30-13-18-39-47-40-34-5-3-4-6-37(34)49-42(40)48(39)23-30/h3-23,39,47H,1-2H3.
What are the key properties of 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene?
4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene has a molecular weight of 641.72 g/mol, XLogP of 11.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,10,12,14-hexaene is sourced from PubChem (CID 134389224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).