(1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C21H24ClN3O2 — CID 155508314

IUPAC(1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc5cc(Cl)ccc5n4)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H24ClN3O2/c1-13(2)18-12-27-21-7-8-24(19(21)10-20(26)25(18)21)11-16-5-3-14-9-15(22)4-6-17(14)23-16/h3-6,9,13,18-19H,7-8,10-12H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeyRLJRYTKLSPRDOI-ZVDOUQERSA-N
MW385.90 g/mol
LogP3.45
Rot. Bonds3

About (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155508314) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155508314
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name(1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc5cc(Cl)ccc5n4)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H24ClN3O2/c1-13(2)18-12-27-21-7-8-24(19(21)10-20(26)25(18)21)11-16-5-3-14-9-15(22)4-6-17(14)23-16/h3-6,9,13,18-19H,7-8,10-12H2,1-2H3/t18-,19+,21-/m0/s1
InChIKeyRLJRYTKLSPRDOI-ZVDOUQERSA-N
XLogP3.45
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155508314) is (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is CC(C)[C@@H]1CO[C@@]23CCN(Cc4ccc5cc(Cl)ccc5n4)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is RLJRYTKLSPRDOI-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-13(2)18-12-27-21-7-8-24(19(21)10-20(26)25(18)21)11-16-5-3-14-9-15(22)4-6-17(14)23-16/h3-6,9,13,18-19H,7-8,10-12H2,1-2H3/t18-,19+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 385.90 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-9-[(6-chloroquinolin-2-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155508314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).