3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H24FN3O3 — CID 53200637

IUPAC3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1CCCN(C(=O)CN2C(=O)C3CCCN3C(=O)c3ccc(F)cc32)C1
InChIInChI=1S/C20H24FN3O3/c1-13-4-2-8-22(11-13)18(25)12-24-17-10-14(21)6-7-15(17)19(26)23-9-3-5-16(23)20(24)27/h6-7,10,13,16H,2-5,8-9,11-12H2,1H3
InChIKeyGODMTLLDQSEGPR-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.04
Rot. Bonds2

About 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 53200637) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID53200637
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCC1CCCN(C(=O)CN2C(=O)C3CCCN3C(=O)c3ccc(F)cc32)C1
InChIInChI=1S/C20H24FN3O3/c1-13-4-2-8-22(11-13)18(25)12-24-17-10-14(21)6-7-15(17)19(26)23-9-3-5-16(23)20(24)27/h6-7,10,13,16H,2-5,8-9,11-12H2,1H3
InChIKeyGODMTLLDQSEGPR-UHFFFAOYSA-N
XLogP2.04
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 53200637) is 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is CC1CCCN(C(=O)CN2C(=O)C3CCCN3C(=O)c3ccc(F)cc32)C1.
What is the InChIKey of 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is GODMTLLDQSEGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-13-4-2-8-22(11-13)18(25)12-24-17-10-14(21)6-7-15(17)19(26)23-9-3-5-16(23)20(24)27/h6-7,10,13,16H,2-5,8-9,11-12H2,1H3.
What are the key properties of 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 373.43 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 53200637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).