2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C21H27FN4O3 — CID 53200573

IUPAC2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C(=O)c2cc(F)ccc21)NCCCN1CCCC1
InChIInChI=1S/C21H27FN4O3/c22-15-6-7-17-16(13-15)20(28)25-12-3-5-18(25)21(29)26(17)14-19(27)23-8-4-11-24-9-1-2-10-24/h6-7,13,18H,1-5,8-12,14H2,(H,23,27)
InChIKeyWVAMRJYAWIDDAR-UHFFFAOYSA-N
MW402.47 g/mol
LogP1.38
Rot. Bonds6

About 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 53200573) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID53200573
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)C2CCCN2C(=O)c2cc(F)ccc21)NCCCN1CCCC1
InChIInChI=1S/C21H27FN4O3/c22-15-6-7-17-16(13-15)20(28)25-12-3-5-18(25)21(29)26(17)14-19(27)23-8-4-11-24-9-1-2-10-24/h6-7,13,18H,1-5,8-12,14H2,(H,23,27)
InChIKeyWVAMRJYAWIDDAR-UHFFFAOYSA-N
XLogP1.38
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 53200573) is 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1C(=O)C2CCCN2C(=O)c2cc(F)ccc21)NCCCN1CCCC1.
What is the InChIKey of 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is WVAMRJYAWIDDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3/c22-15-6-7-17-16(13-15)20(28)25-12-3-5-18(25)21(29)26(17)14-19(27)23-8-4-11-24-9-1-2-10-24/h6-7,13,18H,1-5,8-12,14H2,(H,23,27).
What are the key properties of 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 402.47 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 53200573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).