3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine

C21H25FN2O4 — CID 156503384

IUPAC3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine
SMILESCO[C@H]1O[C@@H]2C(Cc3ccc4cc(F)c(N)nc4c3)CC[C@@]23OC(C)(C)O[C@@H]13
InChIInChI=1S/C21H25FN2O4/c1-20(2)27-17-19(25-3)26-16-13(6-7-21(16,17)28-20)8-11-4-5-12-10-14(22)18(23)24-15(12)9-11/h4-5,9-10,13,16-17,19H,6-8H2,1-3H3,(H2,23,24)/t13?,16-,17+,19+,21-/m1/s1
InChIKeyLMRXXNWWDHQGTR-AJOZGQBNSA-N
MW388.44 g/mol
LogP3.17
Rot. Bonds3

About 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine

3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine (PubChem CID 156503384) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine.

Molecular Properties

Compound Name3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine
PubChem CID156503384
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine
SMILESCO[C@H]1O[C@@H]2C(Cc3ccc4cc(F)c(N)nc4c3)CC[C@@]23OC(C)(C)O[C@@H]13
InChIInChI=1S/C21H25FN2O4/c1-20(2)27-17-19(25-3)26-16-13(6-7-21(16,17)28-20)8-11-4-5-12-10-14(22)18(23)24-15(12)9-11/h4-5,9-10,13,16-17,19H,6-8H2,1-3H3,(H2,23,24)/t13?,16-,17+,19+,21-/m1/s1
InChIKeyLMRXXNWWDHQGTR-AJOZGQBNSA-N
XLogP3.17
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine 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 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine?
The IUPAC name of 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine (CID 156503384) is 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine.
What is the SMILES notation for 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine?
The canonical SMILES for 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine is CO[C@H]1O[C@@H]2C(Cc3ccc4cc(F)c(N)nc4c3)CC[C@@]23OC(C)(C)O[C@@H]13.
What is the InChIKey of 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine?
The InChIKey is LMRXXNWWDHQGTR-AJOZGQBNSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-20(2)27-17-19(25-3)26-16-13(6-7-21(16,17)28-20)8-11-4-5-12-10-14(22)18(23)24-15(12)9-11/h4-5,9-10,13,16-17,19H,6-8H2,1-3H3,(H2,23,24)/t13?,16-,17+,19+,21-/m1/s1.
What are the key properties of 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine?
3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine has a molecular weight of 388.44 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[[(1R,5R,6S,8R)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-yl]methyl]quinolin-2-amine is sourced from PubChem (CID 156503384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).