N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide

C17H13F2NO2 — CID 124846643

IUPACN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide
SMILESO=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1c(F)ccc(O)c1F
InChIInChI=1S/C17H13F2NO2/c18-11-5-6-12(21)15(19)14(11)17(22)20-16-10-7-8-3-1-2-4-9(8)13(10)16/h1-6,10,13,16,21H,7H2,(H,20,22)/t10-,13-,16-/m1/s1
InChIKeyJCGZFNAWTXDUCS-CKUKBARFSA-N
MW301.29 g/mol
LogP2.74
Rot. Bonds2

About N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide

N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide (PubChem CID 124846643) has the molecular formula C17H13F2NO2 and a molecular weight of 301.29 g/mol. Its IUPAC name is N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide
PubChem CID124846643
Molecular FormulaC17H13F2NO2
Molecular Weight301.29 g/mol
Exact Mass301.09
IUPAC NameN-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide
SMILESO=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1c(F)ccc(O)c1F
InChIInChI=1S/C17H13F2NO2/c18-11-5-6-12(21)15(19)14(11)17(22)20-16-10-7-8-3-1-2-4-9(8)13(10)16/h1-6,10,13,16,21H,7H2,(H,20,22)/t10-,13-,16-/m1/s1
InChIKeyJCGZFNAWTXDUCS-CKUKBARFSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3,5,6-tetrafluorobenzamide
CID 98556741
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
CID 124625638
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-amino-2,4-dichlorobenzamide
CID 124744341
2,6-difluoro-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816872
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-7-aminoheptanamide;hydrochloride
CID 119822531
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
3-N,5-N-bis(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)pyridine-3,5-dicarboxamide
CID 154840149
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461
(1R,2S)-2-N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1-N-cyclopropylcyclohex-4-ene-1,2-dicarboxamide
CID 129359194
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119822559
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539

Frequently Asked Questions

What is the IUPAC name of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide?
The IUPAC name of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide (CID 124846643) is N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide.
What is the SMILES notation for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide?
The canonical SMILES for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide is O=C(N[C@@H]1[C@@H]2Cc3ccccc3[C@H]21)c1c(F)ccc(O)c1F.
What is the InChIKey of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide?
The InChIKey is JCGZFNAWTXDUCS-CKUKBARFSA-N. The full InChI is InChI=1S/C17H13F2NO2/c18-11-5-6-12(21)15(19)14(11)17(22)20-16-10-7-8-3-1-2-4-9(8)13(10)16/h1-6,10,13,16,21H,7H2,(H,20,22)/t10-,13-,16-/m1/s1.
What are the key properties of N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide?
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide has a molecular weight of 301.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,6-difluoro-3-hydroxybenzamide is sourced from PubChem (CID 124846643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).