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

C40H29F2N3O — CID 155052866

IUPAC4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene
SMILESCC1(c2cccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(F)nc5F)ccc3-4)c2)C=Cc2nc3c4ccccc4oc3n2C1
InChIInChI=1S/C40H29F2N3O/c1-39(2)31-20-24(11-13-28(31)29-14-12-25(21-32(29)39)27-15-16-34(41)43-37(27)42)23-7-6-8-26(19-23)40(3)18-17-35-44-36-30-9-4-5-10-33(30)46-38(36)45(35)22-40/h4-21H,22H2,1-3H3
InChIKeyUTYNOLNONZBEPR-UHFFFAOYSA-N
MW605.69 g/mol
LogP10.08
Rot. Bonds3

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

4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene (PubChem CID 155052866) has the molecular formula C40H29F2N3O and a molecular weight of 605.69 g/mol. Its IUPAC name is 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene.

Molecular Properties

Compound Name4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene
PubChem CID155052866
Molecular FormulaC40H29F2N3O
Molecular Weight605.69 g/mol
Exact Mass605.23
IUPAC Name4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene
SMILESCC1(c2cccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(F)nc5F)ccc3-4)c2)C=Cc2nc3c4ccccc4oc3n2C1
InChIInChI=1S/C40H29F2N3O/c1-39(2)31-20-24(11-13-28(31)29-14-12-25(21-32(29)39)27-15-16-34(41)43-37(27)42)23-7-6-8-26(19-23)40(3)18-17-35-44-36-30-9-4-5-10-33(30)46-38(36)45(35)22-40/h4-21H,22H2,1-3H3
InChIKeyUTYNOLNONZBEPR-UHFFFAOYSA-N
XLogP10.08
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.69
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene?
The IUPAC name of 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene (CID 155052866) is 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene.
What is the SMILES notation for 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene?
The canonical SMILES for 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene is CC1(c2cccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(F)nc5F)ccc3-4)c2)C=Cc2nc3c4ccccc4oc3n2C1.
What is the InChIKey of 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene?
The InChIKey is UTYNOLNONZBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29F2N3O/c1-39(2)31-20-24(11-13-28(31)29-14-12-25(21-32(29)39)27-15-16-34(41)43-37(27)42)23-7-6-8-26(19-23)40(3)18-17-35-44-36-30-9-4-5-10-33(30)46-38(36)45(35)22-40/h4-21H,22H2,1-3H3.
What are the key properties of 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene?
4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene has a molecular weight of 605.69 g/mol, XLogP of 10.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(2,6-difluoro-3-pyridinyl)-9,9-dimethylfluoren-2-yl]phenyl]-4-methyl-16-oxa-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),5,7,10,12,14-hexaene is sourced from PubChem (CID 155052866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).