tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate

C29H37FN4O3 — CID 150022197

IUPACtert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIInChI=1S/C29H37FN4O3/c1-29(2,3)37-28(36)33-14-7-5-4-6-13-31-18-19-8-10-20(11-9-19)26-22-12-15-32-27(35)23-16-21(30)17-24(34-26)25(22)23/h8-11,16-17,31,34H,4-7,12-15,18H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyDFMDWSMWBDUMAX-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.43
Rot. Bonds10

About tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate

tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate (PubChem CID 150022197) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate
PubChem CID150022197
Molecular FormulaC29H37FN4O3
Molecular Weight508.64 g/mol
Exact Mass508.28
IUPAC Nametert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1
InChIInChI=1S/C29H37FN4O3/c1-29(2,3)37-28(36)33-14-7-5-4-6-13-31-18-19-8-10-20(11-9-19)26-22-12-15-32-27(35)23-16-21(30)17-24(34-26)25(22)23/h8-11,16-17,31,34H,4-7,12-15,18H2,1-3H3,(H,32,35)(H,33,36)
InChIKeyDFMDWSMWBDUMAX-UHFFFAOYSA-N
XLogP5.43
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]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

2-(4-ethylphenyl)-6-fluoro-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 154675798
1-[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]-3-hydroxy-N-methyl-3-oxopropan-1-amine oxide
CID 163836386
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
2-[2-[[(5S,8R,9S,10S,13S,14S,17S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethoxy]-N-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl]acetamide
CID 153291403
tert-butyl N-[[4-(7-methyl-1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]methyl]carbamate
CID 82583252
tert-butyl N-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]carbamate
CID 67259861
tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
CID 169043210
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate (CID 150022197) is tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1.
What is the InChIKey of tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate?
The InChIKey is DFMDWSMWBDUMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-29(2,3)37-28(36)33-14-7-5-4-6-13-31-18-19-8-10-20(11-9-19)26-22-12-15-32-27(35)23-16-21(30)17-24(34-26)25(22)23/h8-11,16-17,31,34H,4-7,12-15,18H2,1-3H3,(H,32,35)(H,33,36).
What are the key properties of tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate?
tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate has a molecular weight of 508.64 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methylamino]hexyl]carbamate is sourced from PubChem (CID 150022197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).