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

C33H40N2O3 — CID 25206919

IUPAC7-(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
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(C#CCCCC2CCCCC2)cc2c1OCCCC2
InChIInChI=1S/C33H40N2O3/c36-23-28(21-27-22-34-31-17-8-7-16-29(27)31)35-33(37)30-20-25(19-26-15-9-10-18-38-32(26)30)14-6-2-5-13-24-11-3-1-4-12-24/h7-8,16-17,19-20,22,24,28,34,36H,1-5,9-13,15,18,21,23H2,(H,35,37)/t28-/m1/s1
InChIKeyBSDKIPONDZJZRD-MUUNZHRXSA-N
MW512.69 g/mol
LogP6.32
Rot. Bonds8

About 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

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 (PubChem CID 25206919) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID25206919
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name7-(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
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(C#CCCCC2CCCCC2)cc2c1OCCCC2
InChIInChI=1S/C33H40N2O3/c36-23-28(21-27-22-34-31-17-8-7-16-29(27)31)35-33(37)30-20-25(19-26-15-9-10-18-38-32(26)30)14-6-2-5-13-24-11-3-1-4-12-24/h7-8,16-17,19-20,22,24,28,34,36H,1-5,9-13,15,18,21,23H2,(H,35,37)/t28-/m1/s1
InChIKeyBSDKIPONDZJZRD-MUUNZHRXSA-N
XLogP6.32
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(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]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
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
4-(9-aminooxy-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)but-3-yn-1-ol;3-(1H-indol-3-yl)propan-1-ol
CID 143749618
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]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide
CID 24959107
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294
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
3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(C#CCCCC2CCCCC2)cc2c1OCCCC2.
What is the InChIKey of 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?
The InChIKey is BSDKIPONDZJZRD-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H40N2O3/c36-23-28(21-27-22-34-31-17-8-7-16-29(27)31)35-33(37)30-20-25(19-26-15-9-10-18-38-32(26)30)14-6-2-5-13-24-11-3-1-4-12-24/h7-8,16-17,19-20,22,24,28,34,36H,1-5,9-13,15,18,21,23H2,(H,35,37)/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.69 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25206919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).