4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride

C27H30ClF2N3O2 — CID 175969689

IUPAC4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride
SMILESCl.O=C(NC12C[C@@H]3C[C@@H](CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C27H29F2N3O2.ClH/c28-22-4-1-19(2-5-22)25(34)31-27-11-17-7-18(12-27)10-26(9-17,16-27)30-13-24(33)32-14-20-3-6-23(29)8-21(20)15-32;/h1-6,8,17-18,30H,7,9-16H2,(H,31,34);1H/t17-,18+,26?,27?;
InChIKeyPXFJVTCCVDYHNW-REPRDKJVSA-N
MW502.01 g/mol
LogP4.34
Rot. Bonds5

About 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride

4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride (PubChem CID 175969689) has the molecular formula C27H30ClF2N3O2 and a molecular weight of 502.01 g/mol. Its IUPAC name is 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride
PubChem CID175969689
Molecular FormulaC27H30ClF2N3O2
Molecular Weight502.01 g/mol
Exact Mass501.20
IUPAC Name4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride
SMILESCl.O=C(NC12C[C@@H]3C[C@@H](CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(F)cc1
InChIInChI=1S/C27H29F2N3O2.ClH/c28-22-4-1-19(2-5-22)25(34)31-27-11-17-7-18(12-27)10-26(9-17,16-27)30-13-24(33)32-14-20-3-6-23(29)8-21(20)15-32;/h1-6,8,17-18,30H,7,9-16H2,(H,31,34);1H/t17-,18+,26?,27?;
InChIKeyPXFJVTCCVDYHNW-REPRDKJVSA-N
XLogP4.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-(4-fluorophenyl)benzamide
CID 174308257
N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]-4-pyridin-3-ylbenzamide
CID 174308223
N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide
CID 174307741
lithium (2S)-1-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]oxycarbonyl]pyrrolidine-2-carboxylate
CID 175969856
1-tert-butyl-3-[3-[[2-(1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]urea;hydrochloride
CID 175969858
4-fluoro-N-[3-[(4-phosphanylbenzoyl)amino]-1-adamantyl]benzamide
CID 170245219
methyl 2-[[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]oxycarbonylamino]propanoate
CID 174306933
2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethyl N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamate
CID 174307716
(2S,4R)-1-[2-[3-[2-[4-[4-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]carbamoyl]phenyl]phenoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170605895
1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 175969803
1-ethyl-2-[3-[1-[6-[[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 175969802
2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]ethoxy]ethyl N-[1-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]carbamate
CID 170605883

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride (CID 175969689) is 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride is Cl.O=C(NC12C[C@@H]3C[C@@H](CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride?
The InChIKey is PXFJVTCCVDYHNW-REPRDKJVSA-N. The full InChI is InChI=1S/C27H29F2N3O2.ClH/c28-22-4-1-19(2-5-22)25(34)31-27-11-17-7-18(12-27)10-26(9-17,16-27)30-13-24(33)32-14-20-3-6-23(29)8-21(20)15-32;/h1-6,8,17-18,30H,7,9-16H2,(H,31,34);1H/t17-,18+,26?,27?;.
What are the key properties of 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride?
4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride has a molecular weight of 502.01 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(5R,7S)-3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-1-adamantyl]benzamide;hydrochloride is sourced from PubChem (CID 175969689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).