2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C18H12ClFN4O — CID 59851951

IUPAC2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(Cl)cc3F)nc2-c2ccccc2N1
InChIInChI=1S/C18H12ClFN4O/c19-11-5-6-15(13(20)8-11)23-18-21-9-10-7-16(25)22-14-4-2-1-3-12(14)17(10)24-18/h1-6,8-9H,7H2,(H,22,25)(H,21,23,24)
InChIKeyTUFRFQZDCZMFBV-UHFFFAOYSA-N
MW354.77 g/mol
LogP4.17
Rot. Bonds2

About 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851951) has the molecular formula C18H12ClFN4O and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851951
Molecular FormulaC18H12ClFN4O
Molecular Weight354.77 g/mol
Exact Mass354.07
IUPAC Name2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccc(Cl)cc3F)nc2-c2ccccc2N1
InChIInChI=1S/C18H12ClFN4O/c19-11-5-6-15(13(20)8-11)23-18-21-9-10-7-16(25)22-14-4-2-1-3-12(14)17(10)24-18/h1-6,8-9H,7H2,(H,22,25)(H,21,23,24)
InChIKeyTUFRFQZDCZMFBV-UHFFFAOYSA-N
XLogP4.17
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851951) is 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccc(Cl)cc3F)nc2-c2ccccc2N1.
What is the InChIKey of 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is TUFRFQZDCZMFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O/c19-11-5-6-15(13(20)8-11)23-18-21-9-10-7-16(25)22-14-4-2-1-3-12(14)17(10)24-18/h1-6,8-9H,7H2,(H,22,25)(H,21,23,24).
What are the key properties of 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 354.77 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoroanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).