4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H15ClF2N4O2 — CID 53472470

IUPAC4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccc(C(F)F)cc3Cl)cc1)CCO2
InChIInChI=1S/C20H15ClF2N4O2/c21-15-9-12(17(22)23)3-6-14(15)11-1-4-13(5-2-11)27-7-8-29-19-16(20(27)28)18(24)25-10-26-19/h1-6,9-10,17H,7-8H2,(H2,24,25,26)
InChIKeyBJIFTNREQSNBEA-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.36
Rot. Bonds3

About 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 53472470) has the molecular formula C20H15ClF2N4O2 and a molecular weight of 416.82 g/mol. Its IUPAC name is 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID53472470
Molecular FormulaC20H15ClF2N4O2
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESNc1ncnc2c1C(=O)N(c1ccc(-c3ccc(C(F)F)cc3Cl)cc1)CCO2
InChIInChI=1S/C20H15ClF2N4O2/c21-15-9-12(17(22)23)3-6-14(15)11-1-4-13(5-2-11)27-7-8-29-19-16(20(27)28)18(24)25-10-26-19/h1-6,9-10,17H,7-8H2,(H2,24,25,26)
InChIKeyBJIFTNREQSNBEA-UHFFFAOYSA-N
XLogP4.36
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 53472470) is 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(C(F)F)cc3Cl)cc1)CCO2.
What is the InChIKey of 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is BJIFTNREQSNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O2/c21-15-9-12(17(22)23)3-6-14(15)11-1-4-13(5-2-11)27-7-8-29-19-16(20(27)28)18(24)25-10-26-19/h1-6,9-10,17H,7-8H2,(H2,24,25,26).
What are the key properties of 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 416.82 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[2-chloro-4-(difluoromethyl)phenyl]phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 53472470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).