4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid

C28H23F2NO6 — CID 138597028

IUPAC4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid
SMILESC[C@@]1(C(=O)N[C@@H]2C[C@H](c3ccc(C(=O)O)cc3)Oc3ccccc32)CCc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C28H23F2NO6/c1-27(11-10-17-12-23-24(13-19(17)27)37-28(29,30)36-23)26(34)31-20-14-22(35-21-5-3-2-4-18(20)21)15-6-8-16(9-7-15)25(32)33/h2-9,12-13,20,22H,10-11,14H2,1H3,(H,31,34)(H,32,33)/t20-,22-,27-/m1/s1
InChIKeyKZVMALZPFISKPG-AJFLCOCNSA-N
MW507.49 g/mol
LogP5.29
Rot. Bonds4

About 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid

4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid (PubChem CID 138597028) has the molecular formula C28H23F2NO6 and a molecular weight of 507.49 g/mol. Its IUPAC name is 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid
PubChem CID138597028
Molecular FormulaC28H23F2NO6
Molecular Weight507.49 g/mol
Exact Mass507.15
IUPAC Name4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid
SMILESC[C@@]1(C(=O)N[C@@H]2C[C@H](c3ccc(C(=O)O)cc3)Oc3ccccc32)CCc2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C28H23F2NO6/c1-27(11-10-17-12-23-24(13-19(17)27)37-28(29,30)36-23)26(34)31-20-14-22(35-21-5-3-2-4-18(20)21)15-6-8-16(9-7-15)25(32)33/h2-9,12-13,20,22H,10-11,14H2,1H3,(H,31,34)(H,32,33)/t20-,22-,27-/m1/s1
InChIKeyKZVMALZPFISKPG-AJFLCOCNSA-N
XLogP5.29
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The IUPAC name of 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid (CID 138597028) is 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid is C[C@@]1(C(=O)N[C@@H]2C[C@H](c3ccc(C(=O)O)cc3)Oc3ccccc32)CCc2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
The InChIKey is KZVMALZPFISKPG-AJFLCOCNSA-N. The full InChI is InChI=1S/C28H23F2NO6/c1-27(11-10-17-12-23-24(13-19(17)27)37-28(29,30)36-23)26(34)31-20-14-22(35-21-5-3-2-4-18(20)21)15-6-8-16(9-7-15)25(32)33/h2-9,12-13,20,22H,10-11,14H2,1H3,(H,31,34)(H,32,33)/t20-,22-,27-/m1/s1.
What are the key properties of 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid?
4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid has a molecular weight of 507.49 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]benzoic acid is sourced from PubChem (CID 138597028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).