(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione

C32H28FN5O3 — CID 58286395

IUPAC(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C32H28FN5O3/c33-24-10-6-9-20-14-27(34-29(20)24)28(39)15-21(13-19-7-2-1-3-8-19)31(40)37-17-23-16-22(37)18-38(23)32(41)30-35-25-11-4-5-12-26(25)36-30/h1-12,14,21-23,34H,13,15-18H2,(H,35,36)/t21-,22+,23+/m1/s1
InChIKeyGCLRJLBJTVFPJO-VJBWXMMDSA-N
MW549.61 g/mol
LogP4.74
Rot. Bonds7

About (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione

(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286395) has the molecular formula C32H28FN5O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione
PubChem CID58286395
Molecular FormulaC32H28FN5O3
Molecular Weight549.61 g/mol
Exact Mass549.22
IUPAC Name(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione
SMILESO=C(C[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2cccc(F)c2[nH]1
InChIInChI=1S/C32H28FN5O3/c33-24-10-6-9-20-14-27(34-29(20)24)28(39)15-21(13-19-7-2-1-3-8-19)31(40)37-17-23-16-22(37)18-38(23)32(41)30-35-25-11-4-5-12-26(25)36-30/h1-12,14,21-23,34H,13,15-18H2,(H,35,36)/t21-,22+,23+/m1/s1
InChIKeyGCLRJLBJTVFPJO-VJBWXMMDSA-N
XLogP4.74
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione with MolForge

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Related Compounds

N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
2-ethyl-1-[(3R)-1-[(5-ethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776357
N-(1H-benzimidazol-2-ylmethyl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507916
2-ethyl-1-[(3R)-1-[(5-fluoro-1H-indol-2-yl)carbonyl]pyrrolidin-3-yl]-1H-1,3-benzodiazole
CID 24776353
3-isoquinolyl(CO)His-Trp-Ala-Val-DAla-His-DPro(psi)Phe-NH2
CID 10260634
methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
CID 155552685
methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-3,5,10-triazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),4,8-triene-4-carboxylate
CID 155565985
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[2-(2-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
CID 15949515
(4-Benzylpiperidin-1-yl)-(3,6-dihydro-imidazo[4,5-e]indol-7-yl)-methanone
CID 16110267
(3S,4R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
CID 53230342

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione?
The IUPAC name of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione (CID 58286395) is (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione.
What is the SMILES notation for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione?
The canonical SMILES for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione is O=C(C[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1nc2ccccc2[nH]1)c1cc2cccc(F)c2[nH]1.
What is the InChIKey of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione?
The InChIKey is GCLRJLBJTVFPJO-VJBWXMMDSA-N. The full InChI is InChI=1S/C32H28FN5O3/c33-24-10-6-9-20-14-27(34-29(20)24)28(39)15-21(13-19-7-2-1-3-8-19)31(40)37-17-23-16-22(37)18-38(23)32(41)30-35-25-11-4-5-12-26(25)36-30/h1-12,14,21-23,34H,13,15-18H2,(H,35,36)/t21-,22+,23+/m1/s1.
What are the key properties of (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione?
(2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione has a molecular weight of 549.61 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-benzyl-4-(7-fluoro-1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).