1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one

C14H13ClF2N4O2 — CID 170624053

IUPAC1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one
SMILESCOc1c(F)cc(F)c2nc(Cl)nc(N3CCNC(=O)CC3)c12
InChIInChI=1S/C14H13ClF2N4O2/c1-23-12-8(17)6-7(16)11-10(12)13(20-14(15)19-11)21-4-2-9(22)18-3-5-21/h6H,2-5H2,1H3,(H,18,22)
InChIKeyWFLJLTRFKDIERE-UHFFFAOYSA-N
MW342.73 g/mol
LogP1.90
Rot. Bonds2

About 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one

1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one (PubChem CID 170624053) has the molecular formula C14H13ClF2N4O2 and a molecular weight of 342.73 g/mol. Its IUPAC name is 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one
PubChem CID170624053
Molecular FormulaC14H13ClF2N4O2
Molecular Weight342.73 g/mol
Exact Mass342.07
IUPAC Name1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one
SMILESCOc1c(F)cc(F)c2nc(Cl)nc(N3CCNC(=O)CC3)c12
InChIInChI=1S/C14H13ClF2N4O2/c1-23-12-8(17)6-7(16)11-10(12)13(20-14(15)19-11)21-4-2-9(22)18-3-5-21/h6H,2-5H2,1H3,(H,18,22)
InChIKeyWFLJLTRFKDIERE-UHFFFAOYSA-N
XLogP1.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.73
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one (CID 170624053) is 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one is COc1c(F)cc(F)c2nc(Cl)nc(N3CCNC(=O)CC3)c12.
What is the InChIKey of 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one?
The InChIKey is WFLJLTRFKDIERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4O2/c1-23-12-8(17)6-7(16)11-10(12)13(20-14(15)19-11)21-4-2-9(22)18-3-5-21/h6H,2-5H2,1H3,(H,18,22).
What are the key properties of 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one?
1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one has a molecular weight of 342.73 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6,8-difluoro-5-methoxyquinazolin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 170624053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).