2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol

C21H21ClFN3O2 — CID 136601908

IUPAC2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
SMILESCc1cc(-c2nc(-c3ccc(O)c(Cl)c3)n3c2CCOC(CF)C3)cc(C)n1
InChIInChI=1S/C21H21ClFN3O2/c1-12-7-15(8-13(2)24-12)20-18-5-6-28-16(10-23)11-26(18)21(25-20)14-3-4-19(27)17(22)9-14/h3-4,7-9,16,27H,5-6,10-11H2,1-2H3
InChIKeyNOTMCZOPBCGVCZ-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.50
Rot. Bonds3

About 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol

2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol (PubChem CID 136601908) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
PubChem CID136601908
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol
SMILESCc1cc(-c2nc(-c3ccc(O)c(Cl)c3)n3c2CCOC(CF)C3)cc(C)n1
InChIInChI=1S/C21H21ClFN3O2/c1-12-7-15(8-13(2)24-12)20-18-5-6-28-16(10-23)11-26(18)21(25-20)14-3-4-19(27)17(22)9-14/h3-4,7-9,16,27H,5-6,10-11H2,1-2H3
InChIKeyNOTMCZOPBCGVCZ-UHFFFAOYSA-N
XLogP4.50
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol with MolForge

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Related Compounds

(6S)-3-(4-cyclopropyloxy-3-methylphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 78320248
5-[1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]-2-fluorophenol
CID 90354819
3-(4-chloro-3-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 122580906
(6R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636363
3-[4-chloro-3-(difluoromethyl)phenyl]-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 122580895
(6R)-3-(3-chloro-4-propan-2-yloxyphenyl)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90354985
(6S)-1-bromo-3-[3-chloro-4-(methoxymethoxy)phenyl]-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 90355229
(6R)-3-(3,4-dichlorophenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636294
methyl 3-(4-chloro-3-methoxyphenyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine-1-carboxylate
CID 90354400
[2-(difluoromethoxy)-5-[(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenyl]methanol
CID 131636454
(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(2-methylpropoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636448
(6R)-1-(2,6-dimethyl-4-pyridinyl)-6-methyl-3-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636449

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
The IUPAC name of 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol (CID 136601908) is 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol.
What is the SMILES notation for 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
The canonical SMILES for 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol is Cc1cc(-c2nc(-c3ccc(O)c(Cl)c3)n3c2CCOC(CF)C3)cc(C)n1.
What is the InChIKey of 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
The InChIKey is NOTMCZOPBCGVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-12-7-15(8-13(2)24-12)20-18-5-6-28-16(10-23)11-26(18)21(25-20)14-3-4-19(27)17(22)9-14/h3-4,7-9,16,27H,5-6,10-11H2,1-2H3.
What are the key properties of 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol?
2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol has a molecular weight of 401.87 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2,6-dimethyl-4-pyridinyl)-6-(fluoromethyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepin-3-yl]phenol is sourced from PubChem (CID 136601908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).