benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C20H17IN2O4 — CID 15382217

IUPACbenzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)[C@@H]2CCCN2C(=O)c2cc(I)ccc21
InChIInChI=1S/C20H17IN2O4/c21-14-8-9-16-15(11-14)18(24)22-10-4-7-17(22)19(25)23(16)20(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2/t17-/m0/s1
InChIKeyDHSKMCWSLJOMBN-KRWDZBQOSA-N
MW476.27 g/mol
LogP3.58
Rot. Bonds2

About benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 15382217) has the molecular formula C20H17IN2O4 and a molecular weight of 476.27 g/mol. Its IUPAC name is benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID15382217
Molecular FormulaC20H17IN2O4
Molecular Weight476.27 g/mol
Exact Mass476.02
IUPAC Namebenzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1C(=O)[C@@H]2CCCN2C(=O)c2cc(I)ccc21
InChIInChI=1S/C20H17IN2O4/c21-14-8-9-16-15(11-14)18(24)22-10-4-7-17(22)19(25)23(16)20(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2/t17-/m0/s1
InChIKeyDHSKMCWSLJOMBN-KRWDZBQOSA-N
XLogP3.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate
CID 10571687
benzyl (6S,6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 58757589
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
benzyl 2-[(2-fluoro-4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025622
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
(3E,8aS)-3-benzylidene-2-phenylmethoxy-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56647993
benzyl N-[(3S)-1-(4-iodophenyl)-2-oxopiperidin-3-yl]carbamate
CID 58778178
benzyl 3-(2-chloroethyl)-2-oxopiperidine-1-carboxylate
CID 172812807
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(cyclohexylmethyl)acetamide
CID 16676113
benzyl 2-(2-aminophenyl)pyrrolidine-1-carboxylate
CID 175376417
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229

Frequently Asked Questions

What is the IUPAC name of benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 15382217) is benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is O=C(OCc1ccccc1)N1C(=O)[C@@H]2CCCN2C(=O)c2cc(I)ccc21.
What is the InChIKey of benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is DHSKMCWSLJOMBN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17IN2O4/c21-14-8-9-16-15(11-14)18(24)22-10-4-7-17(22)19(25)23(16)20(26)27-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2/t17-/m0/s1.
What are the key properties of benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 476.27 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6aS)-2-iodo-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 15382217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).