(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide

C19H26FN3O4 — CID 11523743

IUPAC(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CC2CC1CN2c1ccc(F)cc1)[C@H](O)C(=O)NO
InChIInChI=1S/C19H26FN3O4/c1-11(2)7-16(17(24)18(25)21-27)19(26)23-10-14-8-15(23)9-22(14)13-5-3-12(20)4-6-13/h3-6,11,14-17,24,27H,7-10H2,1-2H3,(H,21,25)/t14?,15?,16-,17-/m0/s1
InChIKeyIXSOMRRAFSTBDN-GQGLESIBSA-N
MW379.43 g/mol
LogP1.14
Rot. Bonds6

About (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide

(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide (PubChem CID 11523743) has the molecular formula C19H26FN3O4 and a molecular weight of 379.43 g/mol. Its IUPAC name is (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide.

Molecular Properties

Compound Name(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide
PubChem CID11523743
Molecular FormulaC19H26FN3O4
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide
SMILESCC(C)C[C@H](C(=O)N1CC2CC1CN2c1ccc(F)cc1)[C@H](O)C(=O)NO
InChIInChI=1S/C19H26FN3O4/c1-11(2)7-16(17(24)18(25)21-27)19(26)23-10-14-8-15(23)9-22(14)13-5-3-12(20)4-6-13/h3-6,11,14-17,24,27H,7-10H2,1-2H3,(H,21,25)/t14?,15?,16-,17-/m0/s1
InChIKeyIXSOMRRAFSTBDN-GQGLESIBSA-N
XLogP1.14
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The IUPAC name of (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide (CID 11523743) is (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide.
What is the SMILES notation for (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The canonical SMILES for (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide is CC(C)C[C@H](C(=O)N1CC2CC1CN2c1ccc(F)cc1)[C@H](O)C(=O)NO.
What is the InChIKey of (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
The InChIKey is IXSOMRRAFSTBDN-GQGLESIBSA-N. The full InChI is InChI=1S/C19H26FN3O4/c1-11(2)7-16(17(24)18(25)21-27)19(26)23-10-14-8-15(23)9-22(14)13-5-3-12(20)4-6-13/h3-6,11,14-17,24,27H,7-10H2,1-2H3,(H,21,25)/t14?,15?,16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide?
(2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide has a molecular weight of 379.43 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[5-(4-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N,2-dihydroxy-5-methylhexanamide is sourced from PubChem (CID 11523743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).