N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide

C21H18F2N4O3 — CID 23602292

IUPACN'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O3/c22-12-5-7-17(15(23)10-12)26-20(29)19(28)24-13-6-8-16-14(11-13)21(30)27-9-3-1-2-4-18(27)25-16/h5-8,10-11H,1-4,9H2,(H,24,28)(H,26,29)
InChIKeyHZIQEDHSMIOJEJ-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.98
Rot. Bonds2

About N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide

N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide (PubChem CID 23602292) has the molecular formula C21H18F2N4O3 and a molecular weight of 412.40 g/mol. Its IUPAC name is N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide.

Molecular Properties

Compound NameN'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
PubChem CID23602292
Molecular FormulaC21H18F2N4O3
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC NameN'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
SMILESO=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H18F2N4O3/c22-12-5-7-17(15(23)10-12)26-20(29)19(28)24-13-6-8-16-14(11-13)21(30)27-9-3-1-2-4-18(27)25-16/h5-8,10-11H,1-4,9H2,(H,24,28)(H,26,29)
InChIKeyHZIQEDHSMIOJEJ-UHFFFAOYSA-N
XLogP2.98
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The IUPAC name of N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide (CID 23602292) is N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide.
What is the SMILES notation for N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The canonical SMILES for N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCCC3)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
The InChIKey is HZIQEDHSMIOJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3/c22-12-5-7-17(15(23)10-12)26-20(29)19(28)24-13-6-8-16-14(11-13)21(30)27-9-3-1-2-4-18(27)25-16/h5-8,10-11H,1-4,9H2,(H,24,28)(H,26,29).
What are the key properties of N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide?
N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide has a molecular weight of 412.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide is sourced from PubChem (CID 23602292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).