benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C24H23FN4O3 — CID 100867477

IUPACbenzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C24H23FN4O3/c25-19-11-18(8-9-20(19)29-14-26-13-27-29)23(30)28-22-17-7-6-16(10-17)21(22)24(31)32-12-15-4-2-1-3-5-15/h1-5,8-9,11,13-14,16-17,21-22H,6-7,10,12H2,(H,28,30)/t16-,17-,21-,22+/m0/s1
InChIKeyOKETZCHOUHTASJ-KLDKWKSESA-N
MW434.47 g/mol
LogP3.29
Rot. Bonds6

About benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate

benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 100867477) has the molecular formula C24H23FN4O3 and a molecular weight of 434.47 g/mol. Its IUPAC name is benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID100867477
Molecular FormulaC24H23FN4O3
Molecular Weight434.47 g/mol
Exact Mass434.18
IUPAC Namebenzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1)c1ccc(-n2cncn2)c(F)c1
InChIInChI=1S/C24H23FN4O3/c25-19-11-18(8-9-20(19)29-14-26-13-27-29)23(30)28-22-17-7-6-16(10-17)21(22)24(31)32-12-15-4-2-1-3-5-15/h1-5,8-9,11,13-14,16-17,21-22H,6-7,10,12H2,(H,28,30)/t16-,17-,21-,22+/m0/s1
InChIKeyOKETZCHOUHTASJ-KLDKWKSESA-N
XLogP3.29
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-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

3-fluoro-N-(1-propan-2-ylazetidin-3-yl)-4-(1,2,4-triazol-1-yl)benzamide
CID 154799316
methyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 54337610
N-[(2S)-1-[benzyl(methyl)amino]-3-methylbutan-2-yl]-3-fluoro-4-(1,2,4-triazol-1-yl)benzamide
CID 99785169
benzyl (1S,2R,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860303
benzyl (1S,2R,3R,4S)-3-[[(2S)-1-methoxypropan-2-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124848495
benzyl (1S,2S,3S,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860302
benzyl (1S,2R,3R,4S)-3-[(4-methoxycyclohexyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124860304
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
3-fluoro-N-[(1-hydroxycyclobutyl)methyl]-4-(1,2,4-triazol-1-yl)benzamide
CID 111539721
ethyl (2R,3S)-3-[[1-(2,4-difluorophenyl)-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 58882502
benzyl (1S,2R,3R,4S)-3-(1,3-thiazol-2-ylmethylamino)bicyclo[2.2.1]heptane-2-carboxylate
CID 124864025
3-fluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 97012534

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 100867477) is benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is O=C(N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1)c1ccc(-n2cncn2)c(F)c1.
What is the InChIKey of benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OKETZCHOUHTASJ-KLDKWKSESA-N. The full InChI is InChI=1S/C24H23FN4O3/c25-19-11-18(8-9-20(19)29-14-26-13-27-29)23(30)28-22-17-7-6-16(10-17)21(22)24(31)32-12-15-4-2-1-3-5-15/h1-5,8-9,11,13-14,16-17,21-22H,6-7,10,12H2,(H,28,30)/t16-,17-,21-,22+/m0/s1.
What are the key properties of benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,3R,4S)-3-[[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 100867477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).