6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

C23H26ClNO3 — CID 146899890

IUPAC6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N3C[C@H]4C[C@@H]3CO4)c2C)C(C)=C1
InChIInChI=1S/C23H26ClNO3/c1-13-6-14(2)19(23(27)7-13)4-5-22(26)20-8-16(24)9-21(15(20)3)25-11-18-10-17(25)12-28-18/h6-9,17-19H,4-5,10-12H2,1-3H3/t17-,18-,19?/m1/s1
InChIKeyXZSSEFSJZFQRDM-PWCSWUJKSA-N
MW399.92 g/mol
LogP4.68
Rot. Bonds5

About 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one

6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 146899890) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
PubChem CID146899890
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one
SMILESCC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N3C[C@H]4C[C@@H]3CO4)c2C)C(C)=C1
InChIInChI=1S/C23H26ClNO3/c1-13-6-14(2)19(23(27)7-13)4-5-22(26)20-8-16(24)9-21(15(20)3)25-11-18-10-17(25)12-28-18/h6-9,17-19H,4-5,10-12H2,1-3H3/t17-,18-,19?/m1/s1
InChIKeyXZSSEFSJZFQRDM-PWCSWUJKSA-N
XLogP4.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one (CID 146899890) is 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is CC1=CC(=O)C(CCC(=O)c2cc(Cl)cc(N3C[C@H]4C[C@@H]3CO4)c2C)C(C)=C1.
What is the InChIKey of 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is XZSSEFSJZFQRDM-PWCSWUJKSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-13-6-14(2)19(23(27)7-13)4-5-22(26)20-8-16(24)9-21(15(20)3)25-11-18-10-17(25)12-28-18/h6-9,17-19H,4-5,10-12H2,1-3H3/t17-,18-,19?/m1/s1.
What are the key properties of 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one?
6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 399.92 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-chloro-2-methyl-3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-3-oxopropyl]-3,5-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 146899890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).