(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

C17H22BrN3O3 — CID 71729926

IUPAC(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
SMILESCCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C17H22BrN3O3/c1-2-7-19-17(24)20-8-13-16(11-3-5-12(18)6-4-11)14(10-22)21(13)15(23)9-20/h3-6,13-14,16,22H,2,7-10H2,1H3,(H,19,24)/t13-,14+,16-/m0/s1
InChIKeyMESCZEGJCCGVLQ-LZWOXQAQSA-N
MW396.29 g/mol
LogP1.54
Rot. Bonds4

About (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (PubChem CID 71729926) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.

Molecular Properties

Compound Name(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
PubChem CID71729926
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
SMILESCCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1
InChIInChI=1S/C17H22BrN3O3/c1-2-7-19-17(24)20-8-13-16(11-3-5-12(18)6-4-11)14(10-22)21(13)15(23)9-20/h3-6,13-14,16,22H,2,7-10H2,1H3,(H,19,24)/t13-,14+,16-/m0/s1
InChIKeyMESCZEGJCCGVLQ-LZWOXQAQSA-N
XLogP1.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The IUPAC name of (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide (CID 71729926) is (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide.
What is the SMILES notation for (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The canonical SMILES for (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is CCCNC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1.
What is the InChIKey of (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
The InChIKey is MESCZEGJCCGVLQ-LZWOXQAQSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-2-7-19-17(24)20-8-13-16(11-3-5-12(18)6-4-11)14(10-22)21(13)15(23)9-20/h3-6,13-14,16,22H,2,7-10H2,1H3,(H,19,24)/t13-,14+,16-/m0/s1.
What are the key properties of (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide?
(6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide has a molecular weight of 396.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-7-(4-bromophenyl)-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide is sourced from PubChem (CID 71729926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).