methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate

C15H15ClN2O4 — CID 50794266

IUPACmethyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)C2CCCN2C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C15H15ClN2O4/c1-22-13(19)8-18-12-7-9(16)4-5-10(12)14(20)17-6-2-3-11(17)15(18)21/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyPVFXJALSRUBARR-UHFFFAOYSA-N
MW322.75 g/mol
LogP1.46
Rot. Bonds2

About methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate

methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate (PubChem CID 50794266) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
PubChem CID50794266
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Namemethyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
SMILESCOC(=O)CN1C(=O)C2CCCN2C(=O)c2ccc(Cl)cc21
InChIInChI=1S/C15H15ClN2O4/c1-22-13(19)8-18-12-7-9(16)4-5-10(12)14(20)17-6-2-3-11(17)15(18)21/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyPVFXJALSRUBARR-UHFFFAOYSA-N
XLogP1.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate?
The IUPAC name of methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate (CID 50794266) is methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate.
What is the SMILES notation for methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate?
The canonical SMILES for methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate is COC(=O)CN1C(=O)C2CCCN2C(=O)c2ccc(Cl)cc21.
What is the InChIKey of methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate?
The InChIKey is PVFXJALSRUBARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-22-13(19)8-18-12-7-9(16)4-5-10(12)14(20)17-6-2-3-11(17)15(18)21/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate?
methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate has a molecular weight of 322.75 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate is sourced from PubChem (CID 50794266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).