benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C32H36BrF4N3O5 — CID 178030847

IUPACbenzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CC(N1C[C@@H](C(F)(F)F)N(CC3CCOCC3)CC1=O)c1cc(F)c(Br)cc1O2
InChIInChI=1S/C32H36BrF4N3O5/c33-24-15-27-23(14-25(24)34)26(40-18-28(32(35,36)37)39(19-29(40)41)17-21-6-12-43-13-7-21)16-31(45-27)8-10-38(11-9-31)30(42)44-20-22-4-2-1-3-5-22/h1-5,14-15,21,26,28H,6-13,16-20H2/t26?,28-/m0/s1
InChIKeyRZXRDWYETBLIOD-RXBHZZDJSA-N
MW698.55 g/mol
LogP6.08
Rot. Bonds5

About benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 178030847) has the molecular formula C32H36BrF4N3O5 and a molecular weight of 698.55 g/mol. Its IUPAC name is benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID178030847
Molecular FormulaC32H36BrF4N3O5
Molecular Weight698.55 g/mol
Exact Mass697.18
IUPAC Namebenzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC1)CC(N1C[C@@H](C(F)(F)F)N(CC3CCOCC3)CC1=O)c1cc(F)c(Br)cc1O2
InChIInChI=1S/C32H36BrF4N3O5/c33-24-15-27-23(14-25(24)34)26(40-18-28(32(35,36)37)39(19-29(40)41)17-21-6-12-43-13-7-21)16-31(45-27)8-10-38(11-9-31)30(42)44-20-22-4-2-1-3-5-22/h1-5,14-15,21,26,28H,6-13,16-20H2/t26?,28-/m0/s1
InChIKeyRZXRDWYETBLIOD-RXBHZZDJSA-N
XLogP6.08
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.55
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 178030777
4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432498
benzyl 3-oxo-4-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
CID 70922411
benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-methylpyrazole-3-carbonyl)amino]propanoyl]amino]-6-fluoro-4-[(2S,6S)-2-methyl-3-oxo-6-(trifluoromethyl)morpholin-4-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030750
benzyl 7-[[(2S)-3,3-dicyclopropyl-2-[(2-ethylpyrazole-3-carbonyl)amino]propanoyl]amino]-4-(2-ethyl-5-oxomorpholin-4-yl)-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030833
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-(oxan-4-ylamino)cyclopentyl]-4-hydroxypiperidine-1-carboxylate
CID 10462128
1-O-benzyl 4-O-(oxan-4-ylmethyl) piperidine-1,4-dicarboxylate
CID 171065423
benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl 7-bromo-5-fluoro-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 132589509
benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 56763739
benzyl 2-[2-[methyl-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl]amino]ethyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324864

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 178030847) is benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC1)CC(N1C[C@@H](C(F)(F)F)N(CC3CCOCC3)CC1=O)c1cc(F)c(Br)cc1O2.
What is the InChIKey of benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is RZXRDWYETBLIOD-RXBHZZDJSA-N. The full InChI is InChI=1S/C32H36BrF4N3O5/c33-24-15-27-23(14-25(24)34)26(40-18-28(32(35,36)37)39(19-29(40)41)17-21-6-12-43-13-7-21)16-31(45-27)8-10-38(11-9-31)30(42)44-20-22-4-2-1-3-5-22/h1-5,14-15,21,26,28H,6-13,16-20H2/t26?,28-/m0/s1.
What are the key properties of benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 698.55 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).