(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid

C30H32FNO5 — CID 166804485

IUPAC(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1nc(OCC2CCOCC2)ccc1-c1ccc(F)c(COC2C=C3C[C@H]4[C@H](C(=O)O)[C@H]4C3=CC2)c1
InChIInChI=1S/C30H32FNO5/c1-17-23(5-7-27(32-17)37-15-18-8-10-35-11-9-18)19-2-6-26(31)21(12-19)16-36-22-3-4-24-20(13-22)14-25-28(24)29(25)30(33)34/h2,4-7,12-13,18,22,25,28-29H,3,8-11,14-16H2,1H3,(H,33,34)/t22?,25-,28+,29+/m1/s1
InChIKeyYOILNVSHIVILPH-FIADRNTDSA-N
MW505.59 g/mol
LogP5.49
Rot. Bonds8

About (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 166804485) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID166804485
Molecular FormulaC30H32FNO5
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Name(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCc1nc(OCC2CCOCC2)ccc1-c1ccc(F)c(COC2C=C3C[C@H]4[C@H](C(=O)O)[C@H]4C3=CC2)c1
InChIInChI=1S/C30H32FNO5/c1-17-23(5-7-27(32-17)37-15-18-8-10-35-11-9-18)19-2-6-26(31)21(12-19)16-36-22-3-4-24-20(13-22)14-25-28(24)29(25)30(33)34/h2,4-7,12-13,18,22,25,28-29H,3,8-11,14-16H2,1H3,(H,33,34)/t22?,25-,28+,29+/m1/s1
InChIKeyYOILNVSHIVILPH-FIADRNTDSA-N
XLogP5.49
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid (CID 166804485) is (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid is Cc1nc(OCC2CCOCC2)ccc1-c1ccc(F)c(COC2C=C3C[C@H]4[C@H](C(=O)O)[C@H]4C3=CC2)c1.
What is the InChIKey of (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is YOILNVSHIVILPH-FIADRNTDSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-17-23(5-7-27(32-17)37-15-18-8-10-35-11-9-18)19-2-6-26(31)21(12-19)16-36-22-3-4-24-20(13-22)14-25-28(24)29(25)30(33)34/h2,4-7,12-13,18,22,25,28-29H,3,8-11,14-16H2,1H3,(H,33,34)/t22?,25-,28+,29+/m1/s1.
What are the key properties of (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid?
(1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 505.59 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6aR)-4-[[2-fluoro-5-[2-methyl-6-(oxan-4-ylmethoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,3,4,6,6a-hexahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 166804485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).