N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide

C27H31FN4O4 — CID 155925020

IUPACN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESO=C(CCCCC[C@H](NC(=O)C1CC12CCOCC2)c1ncc(-c2ccc(F)cc2)[nH]1)c1ncco1
InChIInChI=1S/C27H31FN4O4/c28-19-8-6-18(7-9-19)22-17-30-24(31-22)21(4-2-1-3-5-23(33)26-29-12-15-36-26)32-25(34)20-16-27(20)10-13-35-14-11-27/h6-9,12,15,17,20-21H,1-5,10-11,13-14,16H2,(H,30,31)(H,32,34)/t20?,21-/m0/s1
InChIKeySCFMSNTXMREOOX-LBAQZLPGSA-N
MW494.57 g/mol
LogP5.01
Rot. Bonds11

About N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide

N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide (PubChem CID 155925020) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide
PubChem CID155925020
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC NameN-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide
SMILESO=C(CCCCC[C@H](NC(=O)C1CC12CCOCC2)c1ncc(-c2ccc(F)cc2)[nH]1)c1ncco1
InChIInChI=1S/C27H31FN4O4/c28-19-8-6-18(7-9-19)22-17-30-24(31-22)21(4-2-1-3-5-23(33)26-29-12-15-36-26)32-25(34)20-16-27(20)10-13-35-14-11-27/h6-9,12,15,17,20-21H,1-5,10-11,13-14,16H2,(H,30,31)(H,32,34)/t20?,21-/m0/s1
InChIKeySCFMSNTXMREOOX-LBAQZLPGSA-N
XLogP5.01
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide (CID 155925020) is N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide is O=C(CCCCC[C@H](NC(=O)C1CC12CCOCC2)c1ncc(-c2ccc(F)cc2)[nH]1)c1ncco1.
What is the InChIKey of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide?
The InChIKey is SCFMSNTXMREOOX-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H31FN4O4/c28-19-8-6-18(7-9-19)22-17-30-24(31-22)21(4-2-1-3-5-23(33)26-29-12-15-36-26)32-25(34)20-16-27(20)10-13-35-14-11-27/h6-9,12,15,17,20-21H,1-5,10-11,13-14,16H2,(H,30,31)(H,32,34)/t20?,21-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide?
N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]-6-oxaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 155925020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).