3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine

C27H28F2N2O4 — CID 156503465

IUPAC3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)[C@@H](F)C[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H28F2N2O4/c1-26(2)34-23-25(35-26)33-22-18(10-16-8-9-17-12-19(28)24(30)31-21(17)11-16)20(29)13-27(22,23)32-14-15-6-4-3-5-7-15/h3-9,11-12,18,20,22-23,25H,10,13-14H2,1-2H3,(H2,30,31)/t18-,20+,22-,23+,25-,27-/m1/s1
InChIKeyFPCQTHLSVPIFQW-SIVSQDIGSA-N
MW482.53 g/mol
LogP4.69
Rot. Bonds5

About 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine

3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine (PubChem CID 156503465) has the molecular formula C27H28F2N2O4 and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine.

Molecular Properties

Compound Name3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine
PubChem CID156503465
Molecular FormulaC27H28F2N2O4
Molecular Weight482.53 g/mol
Exact Mass482.20
IUPAC Name3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)[C@@H](F)C[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H28F2N2O4/c1-26(2)34-23-25(35-26)33-22-18(10-16-8-9-17-12-19(28)24(30)31-21(17)11-16)20(29)13-27(22,23)32-14-15-6-4-3-5-7-15/h3-9,11-12,18,20,22-23,25H,10,13-14H2,1-2H3,(H2,30,31)/t18-,20+,22-,23+,25-,27-/m1/s1
InChIKeyFPCQTHLSVPIFQW-SIVSQDIGSA-N
XLogP4.69
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine?
The IUPAC name of 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine (CID 156503465) is 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine.
What is the SMILES notation for 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine?
The canonical SMILES for 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine is CC1(C)O[C@H]2O[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)[C@@H](F)C[C@]3(OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine?
The InChIKey is FPCQTHLSVPIFQW-SIVSQDIGSA-N. The full InChI is InChI=1S/C27H28F2N2O4/c1-26(2)34-23-25(35-26)33-22-18(10-16-8-9-17-12-19(28)24(30)31-21(17)11-16)20(29)13-27(22,23)32-14-15-6-4-3-5-7-15/h3-9,11-12,18,20,22-23,25H,10,13-14H2,1-2H3,(H2,30,31)/t18-,20+,22-,23+,25-,27-/m1/s1.
What are the key properties of 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine?
3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine has a molecular weight of 482.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-[[(1R,2R,6R,8R,9S,10S)-10-fluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]quinolin-2-amine is sourced from PubChem (CID 156503465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).