(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one

C21H26N2O3 — CID 71759044

IUPAC(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1
InChIInChI=1S/C21H26N2O3/c1-4-19(25)22-11-17-21(18(13-24)23(17)20(26)12-22)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,14,17-18,21,24H,4,11-13H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyFHENCCKZWFFWDZ-DBXWQHBBSA-N
MW354.45 g/mol
LogP1.60
Rot. Bonds3

About (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one

(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one (PubChem CID 71759044) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
PubChem CID71759044
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one
SMILESCCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1
InChIInChI=1S/C21H26N2O3/c1-4-19(25)22-11-17-21(18(13-24)23(17)20(26)12-22)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,14,17-18,21,24H,4,11-13H2,1-3H3/t17-,18-,21-/m1/s1
InChIKeyFHENCCKZWFFWDZ-DBXWQHBBSA-N
XLogP1.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
The IUPAC name of (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one (CID 71759044) is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one.
What is the SMILES notation for (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
The canonical SMILES for (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one is CCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1.
What is the InChIKey of (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
The InChIKey is FHENCCKZWFFWDZ-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-4-19(25)22-11-17-21(18(13-24)23(17)20(26)12-22)16-9-7-15(8-10-16)6-5-14(2)3/h7-10,14,17-18,21,24H,4,11-13H2,1-3H3/t17-,18-,21-/m1/s1.
What are the key properties of (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one?
(6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one has a molecular weight of 354.45 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-propanoyl-1,4-diazabicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 71759044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).