benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C27H34FN3O2 — CID 177370954

IUPACbenzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCCN(CCCF)CC3)ccc12
InChIInChI=1S/C27H34FN3O2/c28-11-4-12-29-13-5-14-30(17-16-29)23-8-9-24-22-10-15-31(26(18-22)25(24)19-23)27(32)33-20-21-6-2-1-3-7-21/h1-3,6-9,19,22,26H,4-5,10-18,20H2/t22-,26+/m1/s1
InChIKeyILTCSLQMYIWLAW-GJZUVCINSA-N
MW451.59 g/mol
LogP5.13
Rot. Bonds6

About benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 177370954) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID177370954
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC Namebenzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCCN(CCCF)CC3)ccc12
InChIInChI=1S/C27H34FN3O2/c28-11-4-12-29-13-5-14-30(17-16-29)23-8-9-24-22-10-15-31(26(18-22)25(24)19-23)27(32)33-20-21-6-2-1-3-7-21/h1-3,6-9,19,22,26H,4-5,10-18,20H2/t22-,26+/m1/s1
InChIKeyILTCSLQMYIWLAW-GJZUVCINSA-N
XLogP5.13
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate with MolForge

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Related Compounds

benzyl (1R)-5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067811
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 177370934
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576796
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122578006
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 175961281
benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576897
benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 145300315
benzyl 5-(4-cyclohexylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-cyclopentylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(2-methylprop-2-enyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-[4-(3-oxo-3-propoxypropyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate;benzyl 5-(4-propylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 157261992
cyclohexylmethyl (8S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067822
cyclobutylmethyl (1S)-5-piperazin-1-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 129067883
benzyl (8R)-4-(3-fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122577983

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The IUPAC name of benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 177370954) is benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.
What is the SMILES notation for benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The canonical SMILES for benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H]2C[C@H]1c1cc(N3CCCN(CCCF)CC3)ccc12.
What is the InChIKey of benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The InChIKey is ILTCSLQMYIWLAW-GJZUVCINSA-N. The full InChI is InChI=1S/C27H34FN3O2/c28-11-4-12-29-13-5-14-30(17-16-29)23-8-9-24-22-10-15-31(26(18-22)25(24)19-23)27(32)33-20-21-6-2-1-3-7-21/h1-3,6-9,19,22,26H,4-5,10-18,20H2/t22-,26+/m1/s1.
What are the key properties of benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,8S)-5-[4-(3-fluoropropyl)-1,4-diazepan-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 177370954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).