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

C23H23FN2O3 — CID 166412311

IUPACN-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N[C@@H]2CC3(CCCC3)Oc3ccc(F)cc32)c1
InChIInChI=1S/C23H23FN2O3/c1-2-21(27)25-17-7-5-6-15(12-17)22(28)26-19-14-23(10-3-4-11-23)29-20-9-8-16(24)13-18(19)20/h2,5-9,12-13,19H,1,3-4,10-11,14H2,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKeyPSCJFUMPYSOLJX-LJQANCHMSA-N
MW394.45 g/mol
LogP4.52
Rot. Bonds4

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

N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide (PubChem CID 166412311) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide
PubChem CID166412311
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC NameN-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N[C@@H]2CC3(CCCC3)Oc3ccc(F)cc32)c1
InChIInChI=1S/C23H23FN2O3/c1-2-21(27)25-17-7-5-6-15(12-17)22(28)26-19-14-23(10-3-4-11-23)29-20-9-8-16(24)13-18(19)20/h2,5-9,12-13,19H,1,3-4,10-11,14H2,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKeyPSCJFUMPYSOLJX-LJQANCHMSA-N
XLogP4.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412633
3-amino-N-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-ylbenzamide;hydrochloride
CID 119815673
N-[(4R)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]-3-(prop-2-enoylamino)benzamide
CID 167921571
N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide
CID 166407925
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(prop-2-enoylamino)benzamide
CID 166403528
N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]pyridine-3-carboxamide
CID 100628157
3-(2,2-dimethylpropanoylamino)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 55527753
(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclooctane]-4-ol
CID 104948441
3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
CID 166416067
N-butyl-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 82462902
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-4-[(prop-2-enoylamino)methyl]benzamide
CID 124628933

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide (CID 166412311) is N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1cccc(C(=O)N[C@@H]2CC3(CCCC3)Oc3ccc(F)cc32)c1.
What is the InChIKey of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide?
The InChIKey is PSCJFUMPYSOLJX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-2-21(27)25-17-7-5-6-15(12-17)22(28)26-19-14-23(10-3-4-11-23)29-20-9-8-16(24)13-18(19)20/h2,5-9,12-13,19H,1,3-4,10-11,14H2,(H,25,27)(H,26,28)/t19-/m1/s1.
What are the key properties of N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide?
N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide has a molecular weight of 394.45 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).