cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone

C15H21N3O2 — CID 97389148

IUPACcyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
SMILESCOC[C@@H]1CN(C(=O)C2CC=CC2)Cc2nccn2C1
InChIInChI=1S/C15H21N3O2/c1-20-11-12-8-17-7-6-16-14(17)10-18(9-12)15(19)13-4-2-3-5-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3/t12-/m0/s1
InChIKeyPKILIZRWAXEDPZ-LBPRGKRZSA-N
MW275.35 g/mol
LogP1.45
Rot. Bonds3

About cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone

cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone (PubChem CID 97389148) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
PubChem CID97389148
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Namecyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
SMILESCOC[C@@H]1CN(C(=O)C2CC=CC2)Cc2nccn2C1
InChIInChI=1S/C15H21N3O2/c1-20-11-12-8-17-7-6-16-14(17)10-18(9-12)15(19)13-4-2-3-5-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3/t12-/m0/s1
InChIKeyPKILIZRWAXEDPZ-LBPRGKRZSA-N
XLogP1.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The IUPAC name of cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone (CID 97389148) is cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone.
What is the SMILES notation for cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The canonical SMILES for cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone is COC[C@@H]1CN(C(=O)C2CC=CC2)Cc2nccn2C1.
What is the InChIKey of cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
The InChIKey is PKILIZRWAXEDPZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-20-11-12-8-17-7-6-16-14(17)10-18(9-12)15(19)13-4-2-3-5-13/h2-3,6-7,12-13H,4-5,8-11H2,1H3/t12-/m0/s1.
What are the key properties of cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone?
cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone has a molecular weight of 275.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-[(6S)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone is sourced from PubChem (CID 97389148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).