(3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione

C15H18N2O2 — CID 101377555

IUPAC(3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)NC2CCCC12
InChIInChI=1S/C15H18N2O2/c18-14-11-7-4-8-12(11)16-15(19)13(17-14)9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,16,19)(H,17,18)/t11?,12?,13-/m0/s1
InChIKeyLHBYADRLPOPCJP-BPCQOVAHSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds2

About (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione

(3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione (PubChem CID 101377555) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione
PubChem CID101377555
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)NC2CCCC12
InChIInChI=1S/C15H18N2O2/c18-14-11-7-4-8-12(11)16-15(19)13(17-14)9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,16,19)(H,17,18)/t11?,12?,13-/m0/s1
InChIKeyLHBYADRLPOPCJP-BPCQOVAHSA-N
XLogP1.01
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
The IUPAC name of (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione (CID 101377555) is (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
The canonical SMILES for (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)NC2CCCC12.
What is the InChIKey of (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
The InChIKey is LHBYADRLPOPCJP-BPCQOVAHSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-14-11-7-4-8-12(11)16-15(19)13(17-14)9-10-5-2-1-3-6-10/h1-3,5-6,11-13H,4,7-9H2,(H,16,19)(H,17,18)/t11?,12?,13-/m0/s1.
What are the key properties of (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione?
(3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione has a molecular weight of 258.32 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1,3,4,5a,6,7,8,8a-octahydrocyclopenta[e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 101377555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).