(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one

C23H29N5O2 — CID 58828575

IUPAC(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one
SMILESO=C1CCCC[C@H](/C=C/C(O)Cc2ccccc2)N1CC#CCCCc1nn[nH]n1
InChIInChI=1S/C23H29N5O2/c29-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-14-23(30)28(20)17-9-2-1-6-13-22-24-26-27-25-22/h3-5,10-11,15-16,20-21,29H,1,6-8,12-14,17-18H2,(H,24,25,26,27)/b16-15+/t20-,21?/m1/s1
InChIKeyYYMBHDDXYSFZML-MBVFEOPXSA-N
MW407.52 g/mol
LogP2.46
Rot. Bonds8

About (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one

(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one (PubChem CID 58828575) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one.

Molecular Properties

Compound Name(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one
PubChem CID58828575
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one
SMILESO=C1CCCC[C@H](/C=C/C(O)Cc2ccccc2)N1CC#CCCCc1nn[nH]n1
InChIInChI=1S/C23H29N5O2/c29-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-14-23(30)28(20)17-9-2-1-6-13-22-24-26-27-25-22/h3-5,10-11,15-16,20-21,29H,1,6-8,12-14,17-18H2,(H,24,25,26,27)/b16-15+/t20-,21?/m1/s1
InChIKeyYYMBHDDXYSFZML-MBVFEOPXSA-N
XLogP2.46
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-[(E,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11429414
(5R)-5-[(Z,3R)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 122173128
5-(3-hydroxy-4-phenylbut-1-enyl)-1-[6-(2H-tetrazol-5-yl)hexyl]pyrrolidin-2-one
CID 53394003
(5S)-5-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]imidazolidin-2-one
CID 10475120
methyl 2-[4-[(2R)-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020288
methyl 2-[4-[(2R)-2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetate
CID 69020292
7-[(2R)-2-[(E)-4-(3,5-dimethylphenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126177
(6R)-6-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hexyl]piperidin-2-one
CID 11464654
7-[(2R)-2-[(E)-3-hydroxy-4-phenoxybut-1-enyl]-6-oxopiperidin-1-yl]hept-5-ynoic acid
CID 71126020
2-[4-[2-[(3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 90988917
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011385
2-[4-[2-[(E,3R)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
CID 67011384

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one?
The IUPAC name of (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one (CID 58828575) is (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one.
What is the SMILES notation for (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one?
The canonical SMILES for (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one is O=C1CCCC[C@H](/C=C/C(O)Cc2ccccc2)N1CC#CCCCc1nn[nH]n1.
What is the InChIKey of (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one?
The InChIKey is YYMBHDDXYSFZML-MBVFEOPXSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-21(18-19-10-4-3-5-11-19)16-15-20-12-7-8-14-23(30)28(20)17-9-2-1-6-13-22-24-26-27-25-22/h3-5,10-11,15-16,20-21,29H,1,6-8,12-14,17-18H2,(H,24,25,26,27)/b16-15+/t20-,21?/m1/s1.
What are the key properties of (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one?
(7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one has a molecular weight of 407.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(E)-3-hydroxy-4-phenylbut-1-enyl]-1-[6-(2H-tetrazol-5-yl)hex-2-ynyl]azepan-2-one is sourced from PubChem (CID 58828575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).