ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate

C22H27FN4O3 — CID 139401168

IUPACethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CC(=O)N(CCN(C)C)c3c(F)cccc3C2)c1
InChIInChI=1S/C22H27FN4O3/c1-4-30-22(29)16-8-9-24-18(12-16)14-26-13-17-6-5-7-19(23)21(17)27(20(28)15-26)11-10-25(2)3/h5-9,12H,4,10-11,13-15H2,1-3H3
InChIKeyFALBPNIVUAJAFC-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.31
Rot. Bonds7

About ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate (PubChem CID 139401168) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate
PubChem CID139401168
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nameethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CC(=O)N(CCN(C)C)c3c(F)cccc3C2)c1
InChIInChI=1S/C22H27FN4O3/c1-4-30-22(29)16-8-9-24-18(12-16)14-26-13-17-6-5-7-19(23)21(17)27(20(28)15-26)11-10-25(2)3/h5-9,12H,4,10-11,13-15H2,1-3H3
InChIKeyFALBPNIVUAJAFC-UHFFFAOYSA-N
XLogP2.31
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate (CID 139401168) is ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CC(=O)N(CCN(C)C)c3c(F)cccc3C2)c1.
What is the InChIKey of ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate?
The InChIKey is FALBPNIVUAJAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-4-30-22(29)16-8-9-24-18(12-16)14-26-13-17-6-5-7-19(23)21(17)27(20(28)15-26)11-10-25(2)3/h5-9,12H,4,10-11,13-15H2,1-3H3.
What are the key properties of ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-(dimethylamino)ethyl]-9-fluoro-2-oxo-3,5-dihydro-1,4-benzodiazepin-4-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 139401168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).