(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

C32H30BrFN2O3 — CID 66931613

IUPAC(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H30BrFN2O3/c1-31(28-19-25(33)13-18-29(28)34)21-39-20-30(35-31)36-32(22-7-5-4-6-8-22,23-9-14-26(37-2)15-10-23)24-11-16-27(38-3)17-12-24/h4-19H,20-21H2,1-3H3,(H,35,36)/t31-/m0/s1
InChIKeyIDGRZYUCCDMRDD-HKBQPEDESA-N
MW589.51 g/mol
LogP6.83
Rot. Bonds7

About (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine

(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine (PubChem CID 66931613) has the molecular formula C32H30BrFN2O3 and a molecular weight of 589.51 g/mol. Its IUPAC name is (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine.

Molecular Properties

Compound Name(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
PubChem CID66931613
Molecular FormulaC32H30BrFN2O3
Molecular Weight589.51 g/mol
Exact Mass588.14
IUPAC Name(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
SMILESCOc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H30BrFN2O3/c1-31(28-19-25(33)13-18-29(28)34)21-39-20-30(35-31)36-32(22-7-5-4-6-8-22,23-9-14-26(37-2)15-10-23)24-11-16-27(38-3)17-12-24/h4-19H,20-21H2,1-3H3,(H,35,36)/t31-/m0/s1
InChIKeyIDGRZYUCCDMRDD-HKBQPEDESA-N
XLogP6.83
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.51
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(2-fluoro-5-pentylphenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine
CID 158365159
(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 58304193
(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-(5-bromo-2-fluorophenyl)-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine;heptane
CID 158116589
N-[bis(4-methoxyphenyl)-phenylmethyl]-6-(5-bromo-2-fluorophenyl)-6-methylmorpholin-2-amine
CID 70557553
CID 71077749
CID 71077749
(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 71009160
N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(3,5-dichlorophenyl)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
CID 71009156
5-[2-[3-[(4R,6S)-2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyrimidine-2-carbonitrile
CID 118599909
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90308169

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
The IUPAC name of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine (CID 66931613) is (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine.
What is the SMILES notation for (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
The canonical SMILES for (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine is COc1ccc(C(NC2=N[C@](C)(c3cc(Br)ccc3F)COC2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
The InChIKey is IDGRZYUCCDMRDD-HKBQPEDESA-N. The full InChI is InChI=1S/C32H30BrFN2O3/c1-31(28-19-25(33)13-18-29(28)34)21-39-20-30(35-31)36-32(22-7-5-4-6-8-22,23-9-14-26(37-2)15-10-23)24-11-16-27(38-3)17-12-24/h4-19H,20-21H2,1-3H3,(H,35,36)/t31-/m0/s1.
What are the key properties of (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine?
(5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine has a molecular weight of 589.51 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-5-(5-bromo-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-amine is sourced from PubChem (CID 66931613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).