benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate

C21H22N2O3 — CID 122187064

IUPACbenzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
SMILESO=C(C[C@H]1C(=O)Nc2ccccc2C2CCCN21)OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-20(26-14-15-7-2-1-3-8-15)13-19-21(25)22-17-10-5-4-9-16(17)18-11-6-12-23(18)19/h1-5,7-10,18-19H,6,11-14H2,(H,22,25)/t18?,19-/m0/s1
InChIKeyCXNGRDVKBQHCLE-GGYWPGCISA-N
MW350.42 g/mol
LogP3.28
Rot. Bonds4

About benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate

benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate (PubChem CID 122187064) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
PubChem CID122187064
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namebenzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate
SMILESO=C(C[C@H]1C(=O)Nc2ccccc2C2CCCN21)OCc1ccccc1
InChIInChI=1S/C21H22N2O3/c24-20(26-14-15-7-2-1-3-8-15)13-19-21(25)22-17-10-5-4-9-16(17)18-11-6-12-23(18)19/h1-5,7-10,18-19H,6,11-14H2,(H,22,25)/t18?,19-/m0/s1
InChIKeyCXNGRDVKBQHCLE-GGYWPGCISA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
The IUPAC name of benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate (CID 122187064) is benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate.
What is the SMILES notation for benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
The canonical SMILES for benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate is O=C(C[C@H]1C(=O)Nc2ccccc2C2CCCN21)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
The InChIKey is CXNGRDVKBQHCLE-GGYWPGCISA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(26-14-15-7-2-1-3-8-15)13-19-21(25)22-17-10-5-4-9-16(17)18-11-6-12-23(18)19/h1-5,7-10,18-19H,6,11-14H2,(H,22,25)/t18?,19-/m0/s1.
What are the key properties of benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate?
benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 350.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(5S)-6-oxo-1,2,3,5,7,11b-hexahydropyrrolo[1,2-d][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 122187064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).