2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C26H22FN5O2 — CID 57340657

IUPAC2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4cccc(F)c4)cc3)ncc21
InChIInChI=1S/C26H22FN5O2/c1-31-22-9-4-3-8-21(22)25(33)32(2)23-15-28-26(30-24(23)31)29-19-10-12-20(13-11-19)34-16-17-6-5-7-18(27)14-17/h3-15H,16H2,1-2H3,(H,28,29,30)
InChIKeyZOAKQENCPNJUTG-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.30
Rot. Bonds5

About 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340657) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340657
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4cccc(F)c4)cc3)ncc21
InChIInChI=1S/C26H22FN5O2/c1-31-22-9-4-3-8-21(22)25(33)32(2)23-15-28-26(30-24(23)31)29-19-10-12-20(13-11-19)34-16-17-6-5-7-18(27)14-17/h3-15H,16H2,1-2H3,(H,28,29,30)
InChIKeyZOAKQENCPNJUTG-UHFFFAOYSA-N
XLogP5.30
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340657) is 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4cccc(F)c4)cc3)ncc21.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is ZOAKQENCPNJUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c1-31-22-9-4-3-8-21(22)25(33)32(2)23-15-28-26(30-24(23)31)29-19-10-12-20(13-11-19)34-16-17-6-5-7-18(27)14-17/h3-15H,16H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 455.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methoxy]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).