1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione

C45H42F2N4O4 — CID 71453836

IUPAC1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2c1ccccc1
InChIInChI=1S/C45H42F2N4O4/c1-43(2)23-31-37(35(52)25-43)39(27-15-7-5-8-16-27)50(33-21-13-11-19-29(33)48-31)41(54)45(46,47)42(55)51-34-22-14-12-20-30(34)49-32-24-44(3,4)26-36(53)38(32)40(51)28-17-9-6-10-18-28/h5-22,39-40,48-49H,23-26H2,1-4H3
InChIKeyPJVQXDSKKPSYQW-UHFFFAOYSA-N
MW740.85 g/mol
LogP9.31
Rot. Bonds4

About 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione

1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione (PubChem CID 71453836) has the molecular formula C45H42F2N4O4 and a molecular weight of 740.85 g/mol. Its IUPAC name is 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione
PubChem CID71453836
Molecular FormulaC45H42F2N4O4
Molecular Weight740.85 g/mol
Exact Mass740.32
IUPAC Name1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2c1ccccc1
InChIInChI=1S/C45H42F2N4O4/c1-43(2)23-31-37(35(52)25-43)39(27-15-7-5-8-16-27)50(33-21-13-11-19-29(33)48-31)41(54)45(46,47)42(55)51-34-22-14-12-20-30(34)49-32-24-44(3,4)26-36(53)38(32)40(51)28-17-9-6-10-18-28/h5-22,39-40,48-49H,23-26H2,1-4H3
InChIKeyPJVQXDSKKPSYQW-UHFFFAOYSA-N
XLogP9.31
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.85
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione?
The IUPAC name of 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione (CID 71453836) is 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione.
What is the SMILES notation for 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione?
The canonical SMILES for 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)C(=O)N1c3ccccc3NC3=C(C(=O)CC(C)(C)C3)C1c1ccccc1)C2c1ccccc1.
What is the InChIKey of 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione?
The InChIKey is PJVQXDSKKPSYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F2N4O4/c1-43(2)23-31-37(35(52)25-43)39(27-15-7-5-8-16-27)50(33-21-13-11-19-29(33)48-31)41(54)45(46,47)42(55)51-34-22-14-12-20-30(34)49-32-24-44(3,4)26-36(53)38(32)40(51)28-17-9-6-10-18-28/h5-22,39-40,48-49H,23-26H2,1-4H3.
What are the key properties of 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione?
1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione has a molecular weight of 740.85 g/mol, XLogP of 9.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-2,2-difluoropropane-1,3-dione is sourced from PubChem (CID 71453836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).