(2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

About (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone

(2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (PubChem CID 11946844) has the molecular formula C34H24F2N4O4 and a molecular weight of 590.59 g/mol. Its IUPAC name is (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

Molecular Properties

Compound Name	(2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
PubChem CID	11946844
Molecular Formula	C34H24F2N4O4
Molecular Weight	590.59 g/mol
Exact Mass	590.18
IUPAC Name	(2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
SMILES	O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)N1[C@@H](c3ccccc3)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3N1[C@H]2c1ccccc1
InChI	InChI=1S/C34H24F2N4O4/c35-21-11-15-23(16-12-21)37-31(41)25-27(19-7-3-1-4-8-19)39-30-26(32(42)38(34(30)44)24-17-13-22(36)14-18-24)28(20-9-5-2-6-10-20)40(39)29(25)33(37)43/h1-18,25-30H/t25-,26+,27-,28-,29-,30+/m0/s1
InChIKey	XNRQUXQYBZYSRU-FSIJYMTBSA-N
XLogP	4.41
TPSA	81.24 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.59
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The IUPAC name of (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone (CID 11946844) is (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone.

What is the SMILES notation for (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The canonical SMILES for (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)N1[C@@H](c3ccccc3)[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3N1[C@H]2c1ccccc1.

What is the InChIKey of (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

The InChIKey is XNRQUXQYBZYSRU-FSIJYMTBSA-N. The full InChI is InChI=1S/C34H24F2N4O4/c35-21-11-15-23(16-12-21)37-31(41)25-27(19-7-3-1-4-8-19)39-30-26(32(42)38(34(30)44)24-17-13-22(36)14-18-24)28(20-9-5-2-6-10-20)40(39)29(25)33(37)43/h1-18,25-30H/t25-,26+,27-,28-,29-,30+/m0/s1.

What are the key properties of (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone?

(2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone has a molecular weight of 590.59 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6R,7R,9S,13S,14R)-4,11-bis(4-fluorophenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone is sourced from PubChem (CID 11946844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).