3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide

C21H16F2N4O3 — CID 134808001

IUPAC3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1
InChIInChI=1S/C21H16F2N4O3/c22-15-5-4-14(17(23)9-15)11-27-6-7-30-20-16(21(27)29)10-25-19(26-20)13-3-1-2-12(8-13)18(24)28/h1-5,8-10H,6-7,11H2,(H2,24,28)
InChIKeyYZGFOEGRNFLQCM-UHFFFAOYSA-N
MW410.38 g/mol
LogP2.56
Rot. Bonds4

About 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide

3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide (PubChem CID 134808001) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide.

Molecular Properties

Compound Name3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
PubChem CID134808001
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1
InChIInChI=1S/C21H16F2N4O3/c22-15-5-4-14(17(23)9-15)11-27-6-7-30-20-16(21(27)29)10-25-19(26-20)13-3-1-2-12(8-13)18(24)28/h1-5,8-10H,6-7,11H2,(H2,24,28)
InChIKeyYZGFOEGRNFLQCM-UHFFFAOYSA-N
XLogP2.56
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
The IUPAC name of 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide (CID 134808001) is 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide.
What is the SMILES notation for 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
The canonical SMILES for 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide is NC(=O)c1cccc(-c2ncc3c(n2)OCCN(Cc2ccc(F)cc2F)C3=O)c1.
What is the InChIKey of 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
The InChIKey is YZGFOEGRNFLQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c22-15-5-4-14(17(23)9-15)11-27-6-7-30-20-16(21(27)29)10-25-19(26-20)13-3-1-2-12(8-13)18(24)28/h1-5,8-10H,6-7,11H2,(H2,24,28).
What are the key properties of 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide has a molecular weight of 410.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,4-difluorophenyl)methyl]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide is sourced from PubChem (CID 134808001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).