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

C21H28FN3O2S — CID 87830134

IUPACtert-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
SMILESCC(C)(C)OC(=O)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C21H28FN3O2S/c1-21(2,3)27-20(26)24-12-5-4-11-23-19-25-18-16-13-15(22)10-9-14(16)7-6-8-17(18)28-19/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyDOTHLXVRSWQFFT-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.15
Rot. Bonds6

About 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

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 (PubChem CID 87830134) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID87830134
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C21H28FN3O2S/c1-21(2,3)27-20(26)24-12-5-4-11-23-19-25-18-16-13-15(22)10-9-14(16)7-6-8-17(18)28-19/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyDOTHLXVRSWQFFT-UHFFFAOYSA-N
XLogP5.15
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.15
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-[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 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

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
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
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
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
N-[4-(4,5-dihydro-[1]benzothiepino[5,4-d][1,3]thiazol-2-ylamino)butyl]-2,4-difluorobenzenesulfonamide
CID 22254102
tert-butyl N-[3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]propyl]carbamate
CID 103821709
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2.
What is the InChIKey of 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?
The InChIKey is DOTHLXVRSWQFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c1-21(2,3)27-20(26)24-12-5-4-11-23-19-25-18-16-13-15(22)10-9-14(16)7-6-8-17(18)28-19/h9-10,13H,4-8,11-12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 405.54 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87830134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).