tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate

C22H30FN3O2S — CID 22000408

IUPACtert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C22H30FN3O2S/c1-22(2,3)28-21(27)25-13-6-4-5-12-24-20-26-19-17-14-16(23)11-10-15(17)8-7-9-18(19)29-20/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUQTMKUNXZQXTLY-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.54
Rot. Bonds7

About tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate

tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate (PubChem CID 22000408) has the molecular formula C22H30FN3O2S and a molecular weight of 419.57 g/mol. Its IUPAC name is tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate
PubChem CID22000408
Molecular FormulaC22H30FN3O2S
Molecular Weight419.57 g/mol
Exact Mass419.20
IUPAC Nametert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C22H30FN3O2S/c1-22(2,3)28-21(27)25-13-6-4-5-12-24-20-26-19-17-14-16(23)11-10-15(17)8-7-9-18(19)29-20/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyUQTMKUNXZQXTLY-UHFFFAOYSA-N
XLogP5.54
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]carbamate
CID 87830134
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-ylamino)ethyl]carbamate
CID 114518201
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 177045330
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
tert-butyl N-[3-(5'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)propyl]carbamate
CID 171828857
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate (CID 22000408) is tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2.
What is the InChIKey of tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate?
The InChIKey is UQTMKUNXZQXTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2S/c1-22(2,3)28-21(27)25-13-6-4-5-12-24-20-26-19-17-14-16(23)11-10-15(17)8-7-9-18(19)29-20/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate?
tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]pentyl]carbamate is sourced from PubChem (CID 22000408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).