(5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione

C14H15N3O2 — CID 7918776

IUPAC(5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione
SMILESO=C1NCCN=C2C(=O)N(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C14H15N3O2/c18-13-11-9-17(8-10-4-2-1-3-5-10)14(19)12(11)15-6-7-16-13/h1-5,11H,6-9H2,(H,16,18)/t11-/m1/s1
InChIKeyLUDALVPGKBGRQV-LLVKDONJSA-N
MW257.29 g/mol
LogP0.22
Rot. Bonds2

About (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione

(5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione (PubChem CID 7918776) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione.

Molecular Properties

Compound Name(5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione
PubChem CID7918776
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione
SMILESO=C1NCCN=C2C(=O)N(Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C14H15N3O2/c18-13-11-9-17(8-10-4-2-1-3-5-10)14(19)12(11)15-6-7-16-13/h1-5,11H,6-9H2,(H,16,18)/t11-/m1/s1
InChIKeyLUDALVPGKBGRQV-LLVKDONJSA-N
XLogP0.22
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3E)-1-benzyl-3-benzylidene-4-phenylpyrrolidin-2-one
CID 10521059
(4S)-1-benzyl-4-phenylimidazolidin-2-one
CID 142669129
1-benzyl-5-chloro-1,3-diazinane-2,4-dione
CID 78209180
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
3-acetyl-1-benzylazetidin-2-one
CID 13222627
1,5-dibenzyl-1,3-diazinane-2,4-dione
CID 78176419
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
3-benzylimidazolidin-4-one
CID 14175562
4-benzyl-5-oxo-6-phenyl-2,3-dihydropyrazine-2-carbaldehyde
CID 135018521
1-benzyl-2,4-dioxo-1,3-diazinane-5-carbonitrile
CID 76844517
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
3-(1-benzylpyrazol-4-yl)piperazin-2-one
CID 131025961

Frequently Asked Questions

What is the IUPAC name of (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione?
The IUPAC name of (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione (CID 7918776) is (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione.
What is the SMILES notation for (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione?
The canonical SMILES for (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione is O=C1NCCN=C2C(=O)N(Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione?
The InChIKey is LUDALVPGKBGRQV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-13-11-9-17(8-10-4-2-1-3-5-10)14(19)12(11)15-6-7-16-13/h1-5,11H,6-9H2,(H,16,18)/t11-/m1/s1.
What are the key properties of (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione?
(5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione has a molecular weight of 257.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-7-benzyl-3,4,5a,6-tetrahydro-2H-pyrrolo[3,4-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 7918776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).