ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate

C24H29FN4O3 — CID 123299748

IUPACethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)NC(CCC=C(C)F)c2ccccn2)c2c1CC1CC2C1
InChIInChI=1S/C24H29FN4O3/c1-3-32-24(31)22-18-13-16-11-17(12-16)23(18)29(28-22)14-21(30)27-20(9-6-7-15(2)25)19-8-4-5-10-26-19/h4-5,7-8,10,16-17,20H,3,6,9,11-14H2,1-2H3,(H,27,30)
InChIKeyIMHMTOSCBRQAHF-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.02
Rot. Bonds9

About ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate

ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (PubChem CID 123299748) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
PubChem CID123299748
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Nameethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)NC(CCC=C(C)F)c2ccccn2)c2c1CC1CC2C1
InChIInChI=1S/C24H29FN4O3/c1-3-32-24(31)22-18-13-16-11-17(12-16)23(18)29(28-22)14-21(30)27-20(9-6-7-15(2)25)19-8-4-5-10-26-19/h4-5,7-8,10,16-17,20H,3,6,9,11-14H2,1-2H3,(H,27,30)
InChIKeyIMHMTOSCBRQAHF-UHFFFAOYSA-N
XLogP4.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The IUPAC name of ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate (CID 123299748) is ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is CCOC(=O)c1nn(CC(=O)NC(CCC=C(C)F)c2ccccn2)c2c1CC1CC2C1.
What is the InChIKey of ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
The InChIKey is IMHMTOSCBRQAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-3-32-24(31)22-18-13-16-11-17(12-16)23(18)29(28-22)14-21(30)27-20(9-6-7-15(2)25)19-8-4-5-10-26-19/h4-5,7-8,10,16-17,20H,3,6,9,11-14H2,1-2H3,(H,27,30).
What are the key properties of ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate?
ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(5-fluoro-1-pyridin-2-ylhex-4-enyl)amino]-2-oxoethyl]-3,4-diazatricyclo[6.1.1.02,6]deca-2(6),4-diene-5-carboxylate is sourced from PubChem (CID 123299748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).