benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate

C22H20N2O3 — CID 139045720

IUPACbenzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
SMILESCc1ccc2n1[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccccc1-2
InChIInChI=1S/C22H20N2O3/c1-15-11-12-19-17-9-5-6-10-18(17)23-22(26)20(24(15)19)13-21(25)27-14-16-7-3-2-4-8-16/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyWWEXKHSPSYZGFZ-FQEVSTJZSA-N
MW360.41 g/mol
LogP4.09
Rot. Bonds4

About benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate

benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate (PubChem CID 139045720) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
PubChem CID139045720
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namebenzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
SMILESCc1ccc2n1[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccccc1-2
InChIInChI=1S/C22H20N2O3/c1-15-11-12-19-17-9-5-6-10-18(17)23-22(26)20(24(15)19)13-21(25)27-14-16-7-3-2-4-8-16/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyWWEXKHSPSYZGFZ-FQEVSTJZSA-N
XLogP4.09
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
The IUPAC name of benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate (CID 139045720) is benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
The canonical SMILES for benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate is Cc1ccc2n1[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccccc1-2.
What is the InChIKey of benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
The InChIKey is WWEXKHSPSYZGFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15-11-12-19-17-9-5-6-10-18(17)23-22(26)20(24(15)19)13-21(25)27-14-16-7-3-2-4-8-16/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 360.41 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5S)-3-methyl-6-oxo-5,7-dihydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 139045720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).