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

C21H22ClN3O3 — CID 154822653

IUPAC(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4c(Cl)ccc5ncccc45)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H22ClN3O3/c1-12(2)16-11-28-21-7-9-24(17(21)10-18(26)25(16)21)20(27)19-13-4-3-8-23-15(13)6-5-14(19)22/h3-6,8,12,16-17H,7,9-11H2,1-2H3/t16-,17+,21-/m0/s1
InChIKeyNCDUYKKSXOIRDH-FVJLSDCUSA-N
MW399.88 g/mol
LogP3.09
Rot. Bonds2

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

(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 154822653) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-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-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID154822653
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCC(C)[C@@H]1CO[C@@]23CCN(C(=O)c4c(Cl)ccc5ncccc45)[C@@H]2CC(=O)N13
InChIInChI=1S/C21H22ClN3O3/c1-12(2)16-11-28-21-7-9-24(17(21)10-18(26)25(16)21)20(27)19-13-4-3-8-23-15(13)6-5-14(19)22/h3-6,8,12,16-17H,7,9-11H2,1-2H3/t16-,17+,21-/m0/s1
InChIKeyNCDUYKKSXOIRDH-FVJLSDCUSA-N
XLogP3.09
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-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-chloroquinoline-5-carbonyl)-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-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 154822653) is (1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-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-chloroquinoline-5-carbonyl)-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-chloroquinoline-5-carbonyl)-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(C(=O)c4c(Cl)ccc5ncccc45)[C@@H]2CC(=O)N13.
What is the InChIKey of (1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is NCDUYKKSXOIRDH-FVJLSDCUSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-12(2)16-11-28-21-7-9-24(17(21)10-18(26)25(16)21)20(27)19-13-4-3-8-23-15(13)6-5-14(19)22/h3-6,8,12,16-17H,7,9-11H2,1-2H3/t16-,17+,21-/m0/s1.
What are the key properties of (1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,4R,8R)-9-(6-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 399.88 g/mol, XLogP of 3.09, 2 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-chloroquinoline-5-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 154822653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).