6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid

C30H30F5NO4 — CID 122675867

IUPAC6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)OCC1N(C(=O)C3CC4(CC(C(=O)O)C4)C3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H30F5NO4/c1-27(32,30(33,34)35)20-4-7-22-23(10-20)40-16-24-29(22,11-17-2-5-21(31)6-3-17)8-9-36(24)25(37)18-12-28(13-18)14-19(15-28)26(38)39/h2-7,10,18-19,24H,8-9,11-16H2,1H3,(H,38,39)
InChIKeyWRGUMHVUZAZCTJ-UHFFFAOYSA-N
MW563.56 g/mol
LogP5.94
Rot. Bonds5

About 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid

6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 122675867) has the molecular formula C30H30F5NO4 and a molecular weight of 563.56 g/mol. Its IUPAC name is 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID122675867
Molecular FormulaC30H30F5NO4
Molecular Weight563.56 g/mol
Exact Mass563.21
IUPAC Name6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
SMILESCC(F)(c1ccc2c(c1)OCC1N(C(=O)C3CC4(CC(C(=O)O)C4)C3)CCC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C30H30F5NO4/c1-27(32,30(33,34)35)20-4-7-22-23(10-20)40-16-24-29(22,11-17-2-5-21(31)6-3-17)8-9-36(24)25(37)18-12-28(13-18)14-19(15-28)26(38)39/h2-7,10,18-19,24H,8-9,11-16H2,1H3,(H,38,39)
InChIKeyWRGUMHVUZAZCTJ-UHFFFAOYSA-N
XLogP5.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid (CID 122675867) is 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid is CC(F)(c1ccc2c(c1)OCC1N(C(=O)C3CC4(CC(C(=O)O)C4)C3)CCC21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is WRGUMHVUZAZCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F5NO4/c1-27(32,30(33,34)35)20-4-7-22-23(10-20)40-16-24-29(22,11-17-2-5-21(31)6-3-17)8-9-36(24)25(37)18-12-28(13-18)14-19(15-28)26(38)39/h2-7,10,18-19,24H,8-9,11-16H2,1H3,(H,38,39).
What are the key properties of 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid?
6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 563.56 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 122675867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).