(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

C18H22FN3O — CID 135114226

IUPAC(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc2ccc(F)cc12
InChIInChI=1S/C18H22FN3O/c1-12-5-18(20-17-4-3-14(19)6-16(12)17)22-8-13-7-21(2)15(9-22)11-23-10-13/h3-6,13,15H,7-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyYVLOGBBXQSCZRK-HIFRSBDPSA-N
MW315.39 g/mol
LogP2.45
Rot. Bonds1

About (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 135114226) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID135114226
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc2ccc(F)cc12
InChIInChI=1S/C18H22FN3O/c1-12-5-18(20-17-4-3-14(19)6-16(12)17)22-8-13-7-21(2)15(9-22)11-23-10-13/h3-6,13,15H,7-11H2,1-2H3/t13-,15+/m1/s1
InChIKeyYVLOGBBXQSCZRK-HIFRSBDPSA-N
XLogP2.45
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 135114226) is (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is Cc1cc(N2C[C@@H]3COC[C@H](C2)N(C)C3)nc2ccc(F)cc12.
What is the InChIKey of (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is YVLOGBBXQSCZRK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12-5-18(20-17-4-3-14(19)6-16(12)17)22-8-13-7-21(2)15(9-22)11-23-10-13/h3-6,13,15H,7-11H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 315.39 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(6-fluoro-4-methylquinolin-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 135114226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).