tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C32H41FN4O4 — CID 159671937

IUPACtert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nocc1C(=O)CC(c1nc2c(F)c(C3=CCCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C32H41FN4O4/c1-20-24(19-40-36-20)27(38)18-23(21-12-8-6-5-7-9-13-21)30-34-25-16-15-22(28(33)29(25)35-30)26-14-10-11-17-37(26)31(39)41-32(2,3)4/h14-16,19,21,23H,5-13,17-18H2,1-4H3,(H,34,35)
InChIKeyMUCKMEHQFBEZQI-UHFFFAOYSA-N
MW564.70 g/mol
LogP8.09
Rot. Bonds6

About tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 159671937) has the molecular formula C32H41FN4O4 and a molecular weight of 564.70 g/mol. Its IUPAC name is tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID159671937
Molecular FormulaC32H41FN4O4
Molecular Weight564.70 g/mol
Exact Mass564.31
IUPAC Nametert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCc1nocc1C(=O)CC(c1nc2c(F)c(C3=CCCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C32H41FN4O4/c1-20-24(19-40-36-20)27(38)18-23(21-12-8-6-5-7-9-13-21)30-34-25-16-15-22(28(33)29(25)35-30)26-14-10-11-17-37(26)31(39)41-32(2,3)4/h14-16,19,21,23H,5-13,17-18H2,1-4H3,(H,34,35)
InChIKeyMUCKMEHQFBEZQI-UHFFFAOYSA-N
XLogP8.09
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.70
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

3-cyclooctyl-3-[4-fluoro-7-methoxy-5-(oxan-4-yl)-1H-benzimidazol-2-yl]-1-(3-methyl-1,2-oxazol-4-yl)propan-1-one
CID 159492865
N-[(S)-[5-[4-(azetidine-1-carbonyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide;N-[(S)-[5-[4-(3-chloropropylcarbamoyl)-3-pyridinyl]-4-fluoro-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 158053718
N-[cyclooctyl-(4,7-difluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620847
tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate
CID 142620873
5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
CID 155315465
(Z)-2-[3-(tert-butylamino)propoxy]-1-[2-[cyclooctyl-(3-methyl-1,2-oxazol-4-yl)methyl]-4-fluoro-1H-benzimidazol-5-yl]ethenol
CID 142620546
N-[cyclooctyl-[6-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 142620519
tert-butyl 6-trimethylsilyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10015249
tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate
CID 142620669
3-[4-fluoro-2-[(4-methylcyclohexyl)-[(3-methyl-1,2-oxazole-4-carbonyl)amino]methyl]-1H-benzimidazol-5-yl]morpholine-4-carboxylic acid
CID 155315273
tert-butyl 6-(4-methoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 25171336
tert-butyl 6-trimethylsilyloxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 69254395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 159671937) is tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is Cc1nocc1C(=O)CC(c1nc2c(F)c(C3=CCCCN3C(=O)OC(C)(C)C)ccc2[nH]1)C1CCCCCCC1.
What is the InChIKey of tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MUCKMEHQFBEZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O4/c1-20-24(19-40-36-20)27(38)18-23(21-12-8-6-5-7-9-13-21)30-34-25-16-15-22(28(33)29(25)35-30)26-14-10-11-17-37(26)31(39)41-32(2,3)4/h14-16,19,21,23H,5-13,17-18H2,1-4H3,(H,34,35).
What are the key properties of tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 564.70 g/mol, XLogP of 8.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[1-cyclooctyl-3-(3-methyl-1,2-oxazol-4-yl)-3-oxopropyl]-4-fluoro-1H-benzimidazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 159671937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).