N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

C22H21FN2O4 — CID 166412633

IUPACN-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CC3(CCC3)Oc3ccc(F)cc32)c1
InChIInChI=1S/C22H21FN2O4/c1-2-20(27)24-14-5-6-18(26)16(11-14)21(28)25-17-12-22(8-3-9-22)29-19-7-4-13(23)10-15(17)19/h2,4-7,10-11,17,26H,1,3,8-9,12H2,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyUOLUXFUMBCBMIT-QGZVFWFLSA-N
MW396.42 g/mol
LogP3.83
Rot. Bonds4

About N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (PubChem CID 166412633) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
PubChem CID166412633
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC NameN-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CC3(CCC3)Oc3ccc(F)cc32)c1
InChIInChI=1S/C22H21FN2O4/c1-2-20(27)24-14-5-6-18(26)16(11-14)21(28)25-17-12-22(8-3-9-22)29-19-7-4-13(23)10-15(17)19/h2,4-7,10-11,17,26H,1,3,8-9,12H2,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyUOLUXFUMBCBMIT-QGZVFWFLSA-N
XLogP3.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide
CID 166412311
2-hydroxy-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5-(prop-2-enoylamino)benzamide
CID 166408662
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
CID 166403528
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412586
2-hydroxy-N-(2-oxabicyclo[2.1.1]hexan-4-ylmethyl)-5-(prop-2-enoylamino)benzamide
CID 166410931
4-hydroxy-6-oxo-N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]-1H-pyridine-3-carboxamide
CID 125157024
(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclooctane]-4-ol
CID 104948441
6-fluoro-N,1',1'-trimethylspiro[3,4-dihydrochromene-2,4'-cyclohexane]-4-amine
CID 114710437
N-(3,3-dimethylcyclohexyl)-5-fluoro-2-hydroxybenzamide
CID 115299187
N-(5-cyclopropyl-3-methyl-1,2-oxazol-4-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412462
2-hydroxy-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-5-(prop-2-enoylamino)benzamide
CID 167790768
N-cyclopentyl-N-ethyl-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 167861171

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (CID 166412633) is N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CC3(CCC3)Oc3ccc(F)cc32)c1.
What is the InChIKey of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The InChIKey is UOLUXFUMBCBMIT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-2-20(27)24-14-5-6-18(26)16(11-14)21(28)25-17-12-22(8-3-9-22)29-19-7-4-13(23)10-15(17)19/h2,4-7,10-11,17,26H,1,3,8-9,12H2,(H,24,27)(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide has a molecular weight of 396.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).