methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate

C31H35FN4O3 — CID 135149460

IUPACmethyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc4c(nnn4CC)c3F)ccc2C)Cc2ccccc2O1
InChIInChI=1S/C31H35FN4O3/c1-5-24-19-35(17-22-9-7-8-10-28(22)39-24)18-23-15-21(12-11-20(23)3)26(16-29(37)38-4)25-13-14-27-31(30(25)32)33-34-36(27)6-2/h7-15,24,26H,5-6,16-19H2,1-4H3/t24-,26?/m1/s1
InChIKeyQZNSXUZDGWZXHO-RMVMEJTISA-N
MW530.64 g/mol
LogP5.77
Rot. Bonds8

About methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate

methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate (PubChem CID 135149460) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
PubChem CID135149460
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Namemethyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate
SMILESCC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc4c(nnn4CC)c3F)ccc2C)Cc2ccccc2O1
InChIInChI=1S/C31H35FN4O3/c1-5-24-19-35(17-22-9-7-8-10-28(22)39-24)18-23-15-21(12-11-20(23)3)26(16-29(37)38-4)25-13-14-27-31(30(25)32)33-34-36(27)6-2/h7-15,24,26H,5-6,16-19H2,1-4H3/t24-,26?/m1/s1
InChIKeyQZNSXUZDGWZXHO-RMVMEJTISA-N
XLogP5.77
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[3-[(2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoic acid
CID 126754202
(2R,3S)-3-[3-[(2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoic acid
CID 135123922
(3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123673
3-(3,7-dimethyltriazolo[4,5-c]pyridin-6-yl)-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 135149217
(4R)-3-[(2R,3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 135124049
methyl (6S)-6-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-6-(1-ethyl-4-methylbenzotriazol-5-yl)-5,5-dimethyl-4-oxohexanoate
CID 149498163
N-[1-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-1-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methylpropan-2-yl]acetamide
CID 135123826
3-[3-amino-4-[amino(methyl)amino]-5-ethyl-2-methylphenyl]-3-[3-[(2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 145208771
(2R)-4-[[5-[(1R)-1-(1,4-dimethylbenzotriazol-5-yl)-3-oxobutyl]-2-methylphenyl]methyl]-2-ethyl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-7-one
CID 165066979
3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 118169799
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(2R)-2-ethyl-8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid;formic acid
CID 175854304

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate?
The IUPAC name of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate (CID 135149460) is methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate.
What is the SMILES notation for methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate?
The canonical SMILES for methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate is CC[C@@H]1CN(Cc2cc(C(CC(=O)OC)c3ccc4c(nnn4CC)c3F)ccc2C)Cc2ccccc2O1.
What is the InChIKey of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate?
The InChIKey is QZNSXUZDGWZXHO-RMVMEJTISA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-5-24-19-35(17-22-9-7-8-10-28(22)39-24)18-23-15-21(12-11-20(23)3)26(16-29(37)38-4)25-13-14-27-31(30(25)32)33-34-36(27)6-2/h7-15,24,26H,5-6,16-19H2,1-4H3/t24-,26?/m1/s1.
What are the key properties of methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate?
methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate has a molecular weight of 530.64 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)propanoate is sourced from PubChem (CID 135149460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).