tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate

C22H25FN6O2 — CID 169075262

IUPACtert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate
SMILESC/N=c1\ncc2cc(-c3c(C)ccc(NC(=O)OC(C)(C)C)c3F)c3n(c-2n1)CCN3
InChIInChI=1S/C22H25FN6O2/c1-12-6-7-15(27-21(30)31-22(2,3)4)17(23)16(12)14-10-13-11-26-20(24-5)28-18(13)29-9-8-25-19(14)29/h6-7,10-11,25H,8-9H2,1-5H3,(H,27,30)/b24-20+
InChIKeyILFNHHKQFWWRDI-HIXSDJFHSA-N
MW424.48 g/mol
LogP3.80
Rot. Bonds2

About tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate

tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate (PubChem CID 169075262) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate
PubChem CID169075262
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate
SMILESC/N=c1\ncc2cc(-c3c(C)ccc(NC(=O)OC(C)(C)C)c3F)c3n(c-2n1)CCN3
InChIInChI=1S/C22H25FN6O2/c1-12-6-7-15(27-21(30)31-22(2,3)4)17(23)16(12)14-10-13-11-26-20(24-5)28-18(13)29-9-8-25-19(14)29/h6-7,10-11,25H,8-9H2,1-5H3,(H,27,30)/b24-20+
InChIKeyILFNHHKQFWWRDI-HIXSDJFHSA-N
XLogP3.80
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]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-[3-(dimethylsulfamoyl)-2-fluoro-4-methylphenyl]carbamate
CID 162727302
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
N-[3-[12-(3-fluoro-4-methylphenyl)imino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]-4-methylphenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
CID 169220825
tert-butyl N-(2-formyl-3,5-dimethylphenyl)carbamate
CID 84803743
ethyl 5-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2H-triazole-4-carboxylate
CID 169400231
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(5-fluoro-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 156715468
tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate
CID 66692224
N-[4-methyl-3-[12-(pyridin-3-ylmethylimino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl]phenyl]-1-[4-(trifluoromethyl)-2-pyridinyl]methanesulfonamide
CID 169220788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate (CID 169075262) is tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate is C/N=c1\ncc2cc(-c3c(C)ccc(NC(=O)OC(C)(C)C)c3F)c3n(c-2n1)CCN3.
What is the InChIKey of tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate?
The InChIKey is ILFNHHKQFWWRDI-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-12-6-7-15(27-21(30)31-22(2,3)4)17(23)16(12)14-10-13-11-26-20(24-5)28-18(13)29-9-8-25-19(14)29/h6-7,10-11,25H,8-9H2,1-5H3,(H,27,30)/b24-20+.
What are the key properties of tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate?
tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate has a molecular weight of 424.48 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-methyl-3-(12-methylimino-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),6,8,10-tetraen-7-yl)phenyl]carbamate is sourced from PubChem (CID 169075262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).