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

C22H22N2O4 — CID 10571687

IUPACbenzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate
SMILESO=C(CCN1C(=O)C2CCCN2C(=O)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c25-20(28-15-16-7-2-1-3-8-16)12-14-24-18-10-5-4-9-17(18)21(26)23-13-6-11-19(23)22(24)27/h1-5,7-10,19H,6,11-15H2
InChIKeyAWLMVXZIEUKTCZ-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.77
Rot. Bonds5

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

benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate (PubChem CID 10571687) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate
PubChem CID10571687
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namebenzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate
SMILESO=C(CCN1C(=O)C2CCCN2C(=O)c2ccccc21)OCc1ccccc1
InChIInChI=1S/C22H22N2O4/c25-20(28-15-16-7-2-1-3-8-16)12-14-24-18-10-5-4-9-17(18)21(26)23-13-6-11-19(23)22(24)27/h1-5,7-10,19H,6,11-15H2
InChIKeyAWLMVXZIEUKTCZ-UHFFFAOYSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate?
The IUPAC name of benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate (CID 10571687) is benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate.
What is the SMILES notation for benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate?
The canonical SMILES for benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate is O=C(CCN1C(=O)C2CCCN2C(=O)c2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate?
The InChIKey is AWLMVXZIEUKTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(28-15-16-7-2-1-3-8-16)12-14-24-18-10-5-4-9-17(18)21(26)23-13-6-11-19(23)22(24)27/h1-5,7-10,19H,6,11-15H2.
What are the key properties of benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate?
benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate has a molecular weight of 378.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)propanoate is sourced from PubChem (CID 10571687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).