4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide

C33H41F2N3O3 — CID 142673171

IUPAC4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide
SMILESCCCCN1CCOc2cccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)c2C1
InChIInChI=1S/C33H41F2N3O3/c1-3-5-12-38-13-14-41-32-11-7-10-28(29(32)22-38)33(40)37-30(18-25-16-26(34)19-27(35)17-25)31(39)21-36-20-24-9-6-8-23(4-2)15-24/h6-11,15-17,19,30-31,36,39H,3-5,12-14,18,20-22H2,1-2H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyYPWZSJLGBPJKLI-IOWSJCHKSA-N
MW565.71 g/mol
LogP5.01
Rot. Bonds13

About 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide

4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide (PubChem CID 142673171) has the molecular formula C33H41F2N3O3 and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide
PubChem CID142673171
Molecular FormulaC33H41F2N3O3
Molecular Weight565.71 g/mol
Exact Mass565.31
IUPAC Name4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide
SMILESCCCCN1CCOc2cccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)c2C1
InChIInChI=1S/C33H41F2N3O3/c1-3-5-12-38-13-14-41-32-11-7-10-28(29(32)22-38)33(40)37-30(18-25-16-26(34)19-27(35)17-25)31(39)21-36-20-24-9-6-8-23(4-2)15-24/h6-11,15-17,19,30-31,36,39H,3-5,12-14,18,20-22H2,1-2H3,(H,37,40)/t30-,31+/m0/s1
InChIKeyYPWZSJLGBPJKLI-IOWSJCHKSA-N
XLogP5.01
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide with MolForge

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Related Compounds

2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 21085407
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,3-dioxo-4-pentylpiperazin-1-yl)acetamide
CID 69025610
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 21086884
3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide
CID 57451599
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-propyl-1,3-benzoxazole-4-carboxamide
CID 58802824
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide
CID 57451584
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide?
The IUPAC name of 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide (CID 142673171) is 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide.
What is the SMILES notation for 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide?
The canonical SMILES for 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide is CCCCN1CCOc2cccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)c2C1.
What is the InChIKey of 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide?
The InChIKey is YPWZSJLGBPJKLI-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H41F2N3O3/c1-3-5-12-38-13-14-41-32-11-7-10-28(29(32)22-38)33(40)37-30(18-25-16-26(34)19-27(35)17-25)31(39)21-36-20-24-9-6-8-23(4-2)15-24/h6-11,15-17,19,30-31,36,39H,3-5,12-14,18,20-22H2,1-2H3,(H,37,40)/t30-,31+/m0/s1.
What are the key properties of 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide?
4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 5.01, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxamide is sourced from PubChem (CID 142673171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).