methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate

C24H19FN4O2 — CID 134439703

IUPACmethyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)cc12
InChIInChI=1S/C24H19FN4O2/c1-31-24(30)17-8-9-26-19-6-3-13(11-18(17)19)22-21(20-7-4-15(25)12-27-20)28-23-14-2-5-16(10-14)29(22)23/h3-4,6-9,11-12,14,16H,2,5,10H2,1H3/t14-,16+/m1/s1
InChIKeyXFNIIIQPGNEGKX-ZBFHGGJFSA-N
MW414.44 g/mol
LogP4.91
Rot. Bonds3

About methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate

methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate (PubChem CID 134439703) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate
PubChem CID134439703
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Namemethyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)cc12
InChIInChI=1S/C24H19FN4O2/c1-31-24(30)17-8-9-26-19-6-3-13(11-18(17)19)22-21(20-7-4-15(25)12-27-20)28-23-14-2-5-16(10-14)29(22)23/h3-4,6-9,11-12,14,16H,2,5,10H2,1H3/t14-,16+/m1/s1
InChIKeyXFNIIIQPGNEGKX-ZBFHGGJFSA-N
XLogP4.91
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-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 methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
The IUPAC name of methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate (CID 134439703) is methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
The canonical SMILES for methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate is COC(=O)c1ccnc2ccc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)cc12.
What is the InChIKey of methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
The InChIKey is XFNIIIQPGNEGKX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-31-24(30)17-8-9-26-19-6-3-13(11-18(17)19)22-21(20-7-4-15(25)12-27-20)28-23-14-2-5-16(10-14)29(22)23/h3-4,6-9,11-12,14,16H,2,5,10H2,1H3/t14-,16+/m1/s1.
What are the key properties of methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate?
methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate is sourced from PubChem (CID 134439703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).