[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone

C29H25F3N2O2 — CID 66550717

IUPAC[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H](NCC1CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C29H25F3N2O2/c1-19(24-13-7-9-20-8-2-3-12-25(20)24)33-17-23-18-34(26-14-4-5-15-27(26)36-23)28(35)21-10-6-11-22(16-21)29(30,31)32/h2-16,19,23,33H,17-18H2,1H3/t19-,23?/m1/s1
InChIKeyCHSCHVAHOYENPK-HWYAHNCWSA-N
MW490.53 g/mol
LogP6.62
Rot. Bonds5

About [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 66550717) has the molecular formula C29H25F3N2O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID66550717
Molecular FormulaC29H25F3N2O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESC[C@@H](NCC1CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C29H25F3N2O2/c1-19(24-13-7-9-20-8-2-3-12-25(20)24)33-17-23-18-34(26-14-4-5-15-27(26)36-23)28(35)21-10-6-11-22(16-21)29(30,31)32/h2-16,19,23,33H,17-18H2,1H3/t19-,23?/m1/s1
InChIKeyCHSCHVAHOYENPK-HWYAHNCWSA-N
XLogP6.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
CID 66551911
methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
CID 77489021
(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 66551320
2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
CID 77489049
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550802
4-fluoro-3-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 123375843
ethyl 3-[4-methyl-2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]propanoate
CID 77138889
(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682537
methyl 3-[[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]benzoate
CID 77137855
(1R)-N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 164884131

Frequently Asked Questions

What is the IUPAC name of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 66550717) is [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone is C[C@@H](NCC1CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc2O1)c1cccc2ccccc12.
What is the InChIKey of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is CHSCHVAHOYENPK-HWYAHNCWSA-N. The full InChI is InChI=1S/C29H25F3N2O2/c1-19(24-13-7-9-20-8-2-3-12-25(20)24)33-17-23-18-34(26-14-4-5-15-27(26)36-23)28(35)21-10-6-11-22(16-21)29(30,31)32/h2-16,19,23,33H,17-18H2,1H3/t19-,23?/m1/s1.
What are the key properties of [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 490.53 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 66550717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).