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

C19H15FN4O2 — CID 59851961

IUPAC2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1F
InChIInChI=1S/C19H15FN4O2/c1-26-16-7-6-12(9-14(16)20)22-19-21-10-11-8-17(25)23-15-5-3-2-4-13(15)18(11)24-19/h2-7,9-10H,8H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyMJWGUIXLGWHPNX-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.53
Rot. Bonds3

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

2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851961) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851961
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Name2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1F
InChIInChI=1S/C19H15FN4O2/c1-26-16-7-6-12(9-14(16)20)22-19-21-10-11-8-17(25)23-15-5-3-2-4-13(15)18(11)24-19/h2-7,9-10H,8H2,1H3,(H,23,25)(H,21,22,24)
InChIKeyMJWGUIXLGWHPNX-UHFFFAOYSA-N
XLogP3.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851961) is 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccccc2NC(=O)C3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is MJWGUIXLGWHPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O2/c1-26-16-7-6-12(9-14(16)20)22-19-21-10-11-8-17(25)23-15-5-3-2-4-13(15)18(11)24-19/h2-7,9-10H,8H2,1H3,(H,23,25)(H,21,22,24).
What are the key properties of 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 350.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).