1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol

C22H28FN3O2S — CID 166727528

IUPAC1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol
SMILESCOc1cc(C[C@H]2CCN(C(C)(S)c3cc4c(cc3F)NCCO4)C2)cc(C)n1
InChIInChI=1S/C22H28FN3O2S/c1-14-8-16(10-21(25-14)27-3)9-15-4-6-26(13-15)22(2,29)17-11-20-19(12-18(17)23)24-5-7-28-20/h8,10-12,15,24,29H,4-7,9,13H2,1-3H3/t15-,22?/m1/s1
InChIKeyDLERXBDVAONAKI-JGHKVMFLSA-N
MW417.55 g/mol
LogP4.01
Rot. Bonds5

About 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol

1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol (PubChem CID 166727528) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol
PubChem CID166727528
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol
SMILESCOc1cc(C[C@H]2CCN(C(C)(S)c3cc4c(cc3F)NCCO4)C2)cc(C)n1
InChIInChI=1S/C22H28FN3O2S/c1-14-8-16(10-21(25-14)27-3)9-15-4-6-26(13-15)22(2,29)17-11-20-19(12-18(17)23)24-5-7-28-20/h8,10-12,15,24,29H,4-7,9,13H2,1-3H3/t15-,22?/m1/s1
InChIKeyDLERXBDVAONAKI-JGHKVMFLSA-N
XLogP4.01
TPSA46.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol?
The IUPAC name of 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol (CID 166727528) is 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol.
What is the SMILES notation for 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol?
The canonical SMILES for 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol is COc1cc(C[C@H]2CCN(C(C)(S)c3cc4c(cc3F)NCCO4)C2)cc(C)n1.
What is the InChIKey of 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol?
The InChIKey is DLERXBDVAONAKI-JGHKVMFLSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-14-8-16(10-21(25-14)27-3)9-15-4-6-26(13-15)22(2,29)17-11-20-19(12-18(17)23)24-5-7-28-20/h8,10-12,15,24,29H,4-7,9,13H2,1-3H3/t15-,22?/m1/s1.
What are the key properties of 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol?
1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol has a molecular weight of 417.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1-[(3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)methyl]pyrrolidin-1-yl]ethanethiol is sourced from PubChem (CID 166727528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).