(5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide

C27H31FN4O4 — CID 10117481

IUPAC(5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESCC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C27H31FN4O4/c1-26(2,28)25-30-20-6-3-4-7-22(20)32(25)16-17-8-10-18(11-9-17)23(33)29-21-15-27(12-5-13-36-27)14-19(21)24(34)31-35/h3-4,6-11,19,21,35H,5,12-16H2,1-2H3,(H,29,33)(H,31,34)/t19-,21+,27+/m0/s1
InChIKeyBEHWVPRIGLRXIG-LPOPLRKUSA-N
MW494.57 g/mol
LogP3.85
Rot. Bonds6

About (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide

(5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (PubChem CID 10117481) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
PubChem CID10117481
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name(5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide
SMILESCC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1
InChIInChI=1S/C27H31FN4O4/c1-26(2,28)25-30-20-6-3-4-7-22(20)32(25)16-17-8-10-18(11-9-17)23(33)29-21-15-27(12-5-13-36-27)14-19(21)24(34)31-35/h3-4,6-11,19,21,35H,5,12-16H2,1-2H3,(H,29,33)(H,31,34)/t19-,21+,27+/m0/s1
InChIKeyBEHWVPRIGLRXIG-LPOPLRKUSA-N
XLogP3.85
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide (CID 10117481) is (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2C[C@@]3(CCCO3)C[C@@H]2C(=O)NO)cc1.
What is the InChIKey of (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
The InChIKey is BEHWVPRIGLRXIG-LPOPLRKUSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-26(2,28)25-30-20-6-3-4-7-22(20)32(25)16-17-8-10-18(11-9-17)23(33)29-21-15-27(12-5-13-36-27)14-19(21)24(34)31-35/h3-4,6-11,19,21,35H,5,12-16H2,1-2H3,(H,29,33)(H,31,34)/t19-,21+,27+/m0/s1.
What are the key properties of (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide?
(5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R)-8-[[4-[[2-(2-fluoropropan-2-yl)benzimidazol-1-yl]methyl]benzoyl]amino]-N-hydroxy-1-oxaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 10117481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).