(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione

C23H26N2O2 — CID 58982527

IUPAC(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione
SMILESC=CCN1C(=O)[C@@H](C)CN(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H26N2O2/c1-3-14-25-21(15-19-10-6-4-7-11-19)23(27)24(16-18(2)22(25)26)17-20-12-8-5-9-13-20/h3-13,18,21H,1,14-17H2,2H3/t18-,21-/m0/s1
InChIKeyBXAFJUKLKKKDFL-RXVVDRJESA-N
MW362.47 g/mol
LogP3.29
Rot. Bonds6

About (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione

(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione (PubChem CID 58982527) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione
PubChem CID58982527
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione
SMILESC=CCN1C(=O)[C@@H](C)CN(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H26N2O2/c1-3-14-25-21(15-19-10-6-4-7-11-19)23(27)24(16-18(2)22(25)26)17-20-12-8-5-9-13-20/h3-13,18,21H,1,14-17H2,2H3/t18-,21-/m0/s1
InChIKeyBXAFJUKLKKKDFL-RXVVDRJESA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione?
The IUPAC name of (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione (CID 58982527) is (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione?
The canonical SMILES for (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione is C=CCN1C(=O)[C@@H](C)CN(Cc2ccccc2)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione?
The InChIKey is BXAFJUKLKKKDFL-RXVVDRJESA-N. The full InChI is InChI=1S/C23H26N2O2/c1-3-14-25-21(15-19-10-6-4-7-11-19)23(27)24(16-18(2)22(25)26)17-20-12-8-5-9-13-20/h3-13,18,21H,1,14-17H2,2H3/t18-,21-/m0/s1.
What are the key properties of (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione?
(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione has a molecular weight of 362.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 58982527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).