3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

C18H22ClFN2O2S — CID 169186652

IUPAC3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1c(F)cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C18H22ClFN2O2S/c1-10(2)18-13-5-17(19)21-7-14(13)16(6-15(18)20)22-8-12(11(22)3)9-25(4,23)24/h5-7,10-12H,8-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyNXSMITXGJZDYEM-VXGBXAGGSA-N
MW384.90 g/mol
LogP4.02
Rot. Bonds4

About 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline

3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (PubChem CID 169186652) has the molecular formula C18H22ClFN2O2S and a molecular weight of 384.90 g/mol. Its IUPAC name is 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
PubChem CID169186652
Molecular FormulaC18H22ClFN2O2S
Molecular Weight384.90 g/mol
Exact Mass384.11
IUPAC Name3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline
SMILESCC(C)c1c(F)cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12
InChIInChI=1S/C18H22ClFN2O2S/c1-10(2)18-13-5-17(19)21-7-14(13)16(6-15(18)20)22-8-12(11(22)3)9-25(4,23)24/h5-7,10-12H,8-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyNXSMITXGJZDYEM-VXGBXAGGSA-N
XLogP4.02
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.90
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The IUPAC name of 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline (CID 169186652) is 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline.
What is the SMILES notation for 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The canonical SMILES for 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is CC(C)c1c(F)cc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
The InChIKey is NXSMITXGJZDYEM-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H22ClFN2O2S/c1-10(2)18-13-5-17(19)21-7-14(13)16(6-15(18)20)22-8-12(11(22)3)9-25(4,23)24/h5-7,10-12H,8-9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline?
3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline has a molecular weight of 384.90 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinoline is sourced from PubChem (CID 169186652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).