2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C20H17FN4O3 — CID 56946482

IUPAC2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(F)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H17FN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJMTPDKKHFRBZAX-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.54
Rot. Bonds4

About 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946482) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946482
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(F)cc2NC(=O)C3)cc1OC
InChIInChI=1S/C20H17FN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyJMTPDKKHFRBZAX-UHFFFAOYSA-N
XLogP3.54
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946482) is 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccc(F)cc2NC(=O)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is JMTPDKKHFRBZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3/c1-27-16-6-4-13(9-17(16)28-2)23-20-22-10-11-7-18(26)24-15-8-12(21)3-5-14(15)19(11)25-20/h3-6,8-10H,7H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 380.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyanilino)-9-fluoro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).