6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

C38H38F2N2O4 — CID 130332707

IUPAC6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(F)c3c4c(c(F)cc(c24)C1=O)C(O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C38H38F2N2O4/c1-17(2)21-11-9-12-22(18(3)4)33(21)41-35(43)25-15-27(39)30-32-29(25)26(36(41)44)16-28(40)31(32)38(46)42(37(30)45)34-23(19(5)6)13-10-14-24(34)20(7)8/h9-20,37,45H,1-8H3
InChIKeyCMBDJQWYKWNPBZ-UHFFFAOYSA-N
MW624.73 g/mol
LogP9.06
Rot. Bonds6

About 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione

6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (PubChem CID 130332707) has the molecular formula C38H38F2N2O4 and a molecular weight of 624.73 g/mol. Its IUPAC name is 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.

Molecular Properties

Compound Name6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
PubChem CID130332707
Molecular FormulaC38H38F2N2O4
Molecular Weight624.73 g/mol
Exact Mass624.28
IUPAC Name6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(F)c3c4c(c(F)cc(c24)C1=O)C(O)N(c1c(C(C)C)cccc1C(C)C)C3=O
InChIInChI=1S/C38H38F2N2O4/c1-17(2)21-11-9-12-22(18(3)4)33(21)41-35(43)25-15-27(39)30-32-29(25)26(36(41)44)16-28(40)31(32)38(46)42(37(30)45)34-23(19(5)6)13-10-14-24(34)20(7)8/h9-20,37,45H,1-8H3
InChIKeyCMBDJQWYKWNPBZ-UHFFFAOYSA-N
XLogP9.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The IUPAC name of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione (CID 130332707) is 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione.
What is the SMILES notation for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The canonical SMILES for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(F)c3c4c(c(F)cc(c24)C1=O)C(O)N(c1c(C(C)C)cccc1C(C)C)C3=O.
What is the InChIKey of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
The InChIKey is CMBDJQWYKWNPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N2O4/c1-17(2)21-11-9-12-22(18(3)4)33(21)41-35(43)25-15-27(39)30-32-29(25)26(36(41)44)16-28(40)31(32)38(46)42(37(30)45)34-23(19(5)6)13-10-14-24(34)20(7)8/h9-20,37,45H,1-8H3.
What are the key properties of 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione?
6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione has a molecular weight of 624.73 g/mol, XLogP of 9.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[2,6-di(propan-2-yl)phenyl]-2,10-difluoro-14-hydroxy-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12-trione is sourced from PubChem (CID 130332707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).