4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one

C24H18F2N4O2 — CID 135400692

IUPAC4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one
SMILESO=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2C(c2ccc(OC(F)F)cc2)N1
InChIInChI=1S/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19-20(14-6-2-1-3-7-14)27-17-8-4-5-9-18(17)28-22(19)30-24(31)29-21/h1-13,21,23,27H,(H2,28,29,30,31)
InChIKeyIANTYBHTOJEEMM-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.21
Rot. Bonds4

About 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one

4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one (PubChem CID 135400692) has the molecular formula C24H18F2N4O2 and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one
PubChem CID135400692
Molecular FormulaC24H18F2N4O2
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one
SMILESO=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2C(c2ccc(OC(F)F)cc2)N1
InChIInChI=1S/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19-20(14-6-2-1-3-7-14)27-17-8-4-5-9-18(17)28-22(19)30-24(31)29-21/h1-13,21,23,27H,(H2,28,29,30,31)
InChIKeyIANTYBHTOJEEMM-UHFFFAOYSA-N
XLogP5.21
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one (CID 135400692) is 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one is O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2C(c2ccc(OC(F)F)cc2)N1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one?
The InChIKey is IANTYBHTOJEEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19-20(14-6-2-1-3-7-14)27-17-8-4-5-9-18(17)28-22(19)30-24(31)29-21/h1-13,21,23,27H,(H2,28,29,30,31).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one?
4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one has a molecular weight of 432.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-5-phenyl-1,3,4,6-tetrahydropyrimido[5,4-c][1,5]benzodiazepin-2-one is sourced from PubChem (CID 135400692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).