3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]

C30H29FN2OS — CID 143670300

IUPAC3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
SMILESC=C(c1sc2c(F)ccc(C)c2c1C)N1Cc2cc(-c3ccncc3)ccc2OC12CCCCC2
InChIInChI=1S/C30H29FN2OS/c1-19-7-9-25(31)29-27(19)20(2)28(35-29)21(3)33-18-24-17-23(22-11-15-32-16-12-22)8-10-26(24)34-30(33)13-5-4-6-14-30/h7-12,15-17H,3-6,13-14,18H2,1-2H3
InChIKeyLPLJWJSWNYSCAO-UHFFFAOYSA-N
MW484.64 g/mol
LogP8.24
Rot. Bonds3

About 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]

3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane] (PubChem CID 143670300) has the molecular formula C30H29FN2OS and a molecular weight of 484.64 g/mol. Its IUPAC name is 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane].

Molecular Properties

Compound Name3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
PubChem CID143670300
Molecular FormulaC30H29FN2OS
Molecular Weight484.64 g/mol
Exact Mass484.20
IUPAC Name3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]
SMILESC=C(c1sc2c(F)ccc(C)c2c1C)N1Cc2cc(-c3ccncc3)ccc2OC12CCCCC2
InChIInChI=1S/C30H29FN2OS/c1-19-7-9-25(31)29-27(19)20(2)28(35-29)21(3)33-18-24-17-23(22-11-15-32-16-12-22)8-10-26(24)34-30(33)13-5-4-6-14-30/h7-12,15-17H,3-6,13-14,18H2,1-2H3
InChIKeyLPLJWJSWNYSCAO-UHFFFAOYSA-N
XLogP8.24
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]?
The IUPAC name of 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane] (CID 143670300) is 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane].
What is the SMILES notation for 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]?
The canonical SMILES for 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane] is C=C(c1sc2c(F)ccc(C)c2c1C)N1Cc2cc(-c3ccncc3)ccc2OC12CCCCC2.
What is the InChIKey of 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]?
The InChIKey is LPLJWJSWNYSCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2OS/c1-19-7-9-25(31)29-27(19)20(2)28(35-29)21(3)33-18-24-17-23(22-11-15-32-16-12-22)8-10-26(24)34-30(33)13-5-4-6-14-30/h7-12,15-17H,3-6,13-14,18H2,1-2H3.
What are the key properties of 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane]?
3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane] has a molecular weight of 484.64 g/mol, XLogP of 8.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7-fluoro-3,4-dimethyl-1-benzothiophen-2-yl)ethenyl]-6-pyridin-4-ylspiro[4H-1,3-benzoxazine-2,1'-cyclohexane] is sourced from PubChem (CID 143670300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).