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

C27H27F3N2O4 — CID 156705283

IUPAC7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)C(F)(F)C[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H27F3N2O4/c1-25(2)35-22-24(36-25)34-21-18(10-16-8-9-17-12-19(28)23(31)32-20(17)11-16)27(29,30)14-26(21,22)33-13-15-6-4-3-5-7-15/h3-9,11-12,18,21-22,24H,10,13-14H2,1-2H3,(H2,31,32)/t18-,21+,22-,24+,26+/m0/s1
InChIKeyJQMYCAQFJQEDPC-DNNHASFKSA-N
MW500.52 g/mol
LogP4.99
Rot. Bonds5

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

7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine (PubChem CID 156705283) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine.

Molecular Properties

Compound Name7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine
PubChem CID156705283
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)C(F)(F)C[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C27H27F3N2O4/c1-25(2)35-22-24(36-25)34-21-18(10-16-8-9-17-12-19(28)23(31)32-20(17)11-16)27(29,30)14-26(21,22)33-13-15-6-4-3-5-7-15/h3-9,11-12,18,21-22,24H,10,13-14H2,1-2H3,(H2,31,32)/t18-,21+,22-,24+,26+/m0/s1
InChIKeyJQMYCAQFJQEDPC-DNNHASFKSA-N
XLogP4.99
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine?
The IUPAC name of 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine (CID 156705283) is 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine.
What is the SMILES notation for 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine?
The canonical SMILES for 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine is CC1(C)O[C@H]2O[C@@H]3[C@H](Cc4ccc5cc(F)c(N)nc5c4)C(F)(F)C[C@]3(OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine?
The InChIKey is JQMYCAQFJQEDPC-DNNHASFKSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-25(2)35-22-24(36-25)34-21-18(10-16-8-9-17-12-19(28)23(31)32-20(17)11-16)27(29,30)14-26(21,22)33-13-15-6-4-3-5-7-15/h3-9,11-12,18,21-22,24H,10,13-14H2,1-2H3,(H2,31,32)/t18-,21+,22-,24+,26+/m0/s1.
What are the key properties of 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine?
7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine has a molecular weight of 500.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2R,6R,8R,9S)-10,10-difluoro-4,4-dimethyl-1-phenylmethoxy-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl]methyl]-3-fluoroquinolin-2-amine is sourced from PubChem (CID 156705283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).