(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one

C20H21BrFNO3 — CID 58563118

IUPAC(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one
SMILESCOc1ccc(CN2C(=O)CCOC[C@@]2(C)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C20H21BrFNO3/c1-20(17-11-15(21)5-8-18(17)22)13-26-10-9-19(24)23(20)12-14-3-6-16(25-2)7-4-14/h3-8,11H,9-10,12-13H2,1-2H3/t20-/m0/s1
InChIKeyBBYXOPHGHAIZAJ-FQEVSTJZSA-N
MW422.29 g/mol
LogP4.26
Rot. Bonds4

About (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one

(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one (PubChem CID 58563118) has the molecular formula C20H21BrFNO3 and a molecular weight of 422.29 g/mol. Its IUPAC name is (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one
PubChem CID58563118
Molecular FormulaC20H21BrFNO3
Molecular Weight422.29 g/mol
Exact Mass421.07
IUPAC Name(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one
SMILESCOc1ccc(CN2C(=O)CCOC[C@@]2(C)c2cc(Br)ccc2F)cc1
InChIInChI=1S/C20H21BrFNO3/c1-20(17-11-15(21)5-8-18(17)22)13-26-10-9-19(24)23(20)12-14-3-6-16(25-2)7-4-14/h3-8,11H,9-10,12-13H2,1-2H3/t20-/m0/s1
InChIKeyBBYXOPHGHAIZAJ-FQEVSTJZSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-5-methyl-2-phenylmorpholin-3-one
CID 76688700
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
(3aR,6aS)-5-benzyl-6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
CID 122462083
6a-(5-bromo-2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-3,3a,4,6-tetrahydropyrrolo[3,4-c][1,2]oxazole
CID 118961654
3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
CID 167350481
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914
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CID 178020558
5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 135014319
4-(aminomethyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 115064445
4-(3-aminopropyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 115064554
1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one
CID 161221305
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 170735850

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one?
The IUPAC name of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one (CID 58563118) is (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one.
What is the SMILES notation for (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one?
The canonical SMILES for (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one is COc1ccc(CN2C(=O)CCOC[C@@]2(C)c2cc(Br)ccc2F)cc1.
What is the InChIKey of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one?
The InChIKey is BBYXOPHGHAIZAJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21BrFNO3/c1-20(17-11-15(21)5-8-18(17)22)13-26-10-9-19(24)23(20)12-14-3-6-16(25-2)7-4-14/h3-8,11H,9-10,12-13H2,1-2H3/t20-/m0/s1.
What are the key properties of (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one?
(3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one has a molecular weight of 422.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-2-fluorophenyl)-4-[(4-methoxyphenyl)methyl]-3-methyl-1,4-oxazepan-5-one is sourced from PubChem (CID 58563118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).