7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

C32H34FN3O4 — CID 24957633

IUPAC7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESCNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(C)(C)O)c2)OCCCC3)c1
InChIInChI=1S/C32H34FN3O4/c1-32(2,39)28(17-23-18-35-27-10-5-4-9-25(23)27)36-31(38)26-16-21(12-19-8-6-7-11-40-29(19)26)20-13-22(30(37)34-3)15-24(33)14-20/h4-5,9-10,12-16,18,28,35,39H,6-8,11,17H2,1-3H3,(H,34,37)(H,36,38)/t28-/m1/s1
InChIKeyZPYXINXKYNMBRS-MUUNZHRXSA-N
MW543.64 g/mol
LogP5.16
Rot. Bonds7

About 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 24957633) has the molecular formula C32H34FN3O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
PubChem CID24957633
Molecular FormulaC32H34FN3O4
Molecular Weight543.64 g/mol
Exact Mass543.25
IUPAC Name7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESCNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(C)(C)O)c2)OCCCC3)c1
InChIInChI=1S/C32H34FN3O4/c1-32(2,39)28(17-23-18-35-27-10-5-4-9-25(23)27)36-31(38)26-16-21(12-19-8-6-7-11-40-29(19)26)20-13-22(30(37)34-3)15-24(33)14-20/h4-5,9-10,12-16,18,28,35,39H,6-8,11,17H2,1-3H3,(H,34,37)(H,36,38)/t28-/m1/s1
InChIKeyZPYXINXKYNMBRS-MUUNZHRXSA-N
XLogP5.16
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide with MolForge

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Related Compounds

N-[(2S)-2-[(5-fluoro-1H-indol-3-yl)methyl]-3-hydroxypropyl]-7-[3-fluoro-5-(methylcarbamoyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 71069122
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 71069117
7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24959837
5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 72562070
N-[1-cyano-3-(1H-indol-3-yl)propan-2-yl]-5-[3-fluoro-5-(methylcarbamoyl)phenyl]-2-(trifluoromethoxy)benzamide
CID 25205979
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(6-methoxy-3-pyridinyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 59786669
7-(5-cyclohexylpent-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 25206919
5-(1-benzofuran-2-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 24962031
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-7-[4-(methylcarbamoylamino)but-1-ynyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 157397861
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786728
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786662
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786723

Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The IUPAC name of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 24957633) is 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.
What is the SMILES notation for 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The canonical SMILES for 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is CNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)N[C@H](Cc4c[nH]c5ccccc45)C(C)(C)O)c2)OCCCC3)c1.
What is the InChIKey of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The InChIKey is ZPYXINXKYNMBRS-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34FN3O4/c1-32(2,39)28(17-23-18-35-27-10-5-4-9-25(23)27)36-31(38)26-16-21(12-19-8-6-7-11-40-29(19)26)20-13-22(30(37)34-3)15-24(33)14-20/h4-5,9-10,12-16,18,28,35,39H,6-8,11,17H2,1-3H3,(H,34,37)(H,36,38)/t28-/m1/s1.
What are the key properties of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-3-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 24957633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).