2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C21H17F3N4O2 — CID 59851127

IUPAC2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=O)C3)ccc1C
InChIInChI=1S/C21H17F3N4O2/c1-11-3-5-14(9-17(11)30-2)26-20-25-10-12-7-18(29)27-16-8-13(21(22,23)24)4-6-15(16)19(12)28-20/h3-6,8-10H,7H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyCAQMKDJWPCJKSU-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.72
Rot. Bonds3

About 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851127) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851127
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=O)C3)ccc1C
InChIInChI=1S/C21H17F3N4O2/c1-11-3-5-14(9-17(11)30-2)26-20-25-10-12-7-18(29)27-16-8-13(21(22,23)24)4-6-15(16)19(12)28-20/h3-6,8-10H,7H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyCAQMKDJWPCJKSU-UHFFFAOYSA-N
XLogP4.72
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851127) is 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1cc(Nc2ncc3c(n2)-c2ccc(C(F)(F)F)cc2NC(=O)C3)ccc1C.
What is the InChIKey of 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is CAQMKDJWPCJKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-11-3-5-14(9-17(11)30-2)26-20-25-10-12-7-18(29)27-16-8-13(21(22,23)24)4-6-15(16)19(12)28-20/h3-6,8-10H,7H2,1-2H3,(H,27,29)(H,25,26,28).
What are the key properties of 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 414.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-methylanilino)-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).