(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C31H39FN4O3 — CID 162506765

IUPAC(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)o1
InChIInChI=1S/C31H39FN4O3/c1-4-22(37)8-6-5-7-9-26(35-29(38)24-18-31(24)12-14-36(3)15-13-31)30-33-19-28(39-30)23-16-21-11-10-20(2)34-27(21)17-25(23)32/h10-11,16-17,19,24,26H,4-9,12-15,18H2,1-3H3,(H,35,38)/t24-,26+/m1/s1
InChIKeyOTDRPXYPNVACGD-RSXGOPAZSA-N
MW534.68 g/mol
LogP6.16
Rot. Bonds11

About (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506765) has the molecular formula C31H39FN4O3 and a molecular weight of 534.68 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID162506765
Molecular FormulaC31H39FN4O3
Molecular Weight534.68 g/mol
Exact Mass534.30
IUPAC Name(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)o1
InChIInChI=1S/C31H39FN4O3/c1-4-22(37)8-6-5-7-9-26(35-29(38)24-18-31(24)12-14-36(3)15-13-31)30-33-19-28(39-30)23-16-21-11-10-20(2)34-27(21)17-25(23)32/h10-11,16-17,19,24,26H,4-9,12-15,18H2,1-3H3,(H,35,38)/t24-,26+/m1/s1
InChIKeyOTDRPXYPNVACGD-RSXGOPAZSA-N
XLogP6.16
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162506765) is (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)o1.
What is the InChIKey of (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is OTDRPXYPNVACGD-RSXGOPAZSA-N. The full InChI is InChI=1S/C31H39FN4O3/c1-4-22(37)8-6-5-7-9-26(35-29(38)24-18-31(24)12-14-36(3)15-13-31)30-33-19-28(39-30)23-16-21-11-10-20(2)34-27(21)17-25(23)32/h10-11,16-17,19,24,26H,4-9,12-15,18H2,1-3H3,(H,35,38)/t24-,26+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[5-(7-fluoro-2-methylquinolin-6-yl)-1,3-oxazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).