tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate

C22H24ClFN6O5S — CID 171525389

IUPACtert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
SMILESCC(c1cccnc1NC(=O)OC(C)(C)C)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23
InChIInChI=1S/C22H24ClFN6O5S/c1-11(12-7-6-8-25-17(12)28-21(31)35-22(2,3)4)30-9-10-34-19-13-15(14(24)16(23)27-19)26-20(29-18(13)30)36(5,32)33/h6-8,11H,9-10H2,1-5H3,(H,25,28,31)
InChIKeyXTMGJANIHYUGBN-UHFFFAOYSA-N
MW538.99 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate

tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate (PubChem CID 171525389) has the molecular formula C22H24ClFN6O5S and a molecular weight of 538.99 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
PubChem CID171525389
Molecular FormulaC22H24ClFN6O5S
Molecular Weight538.99 g/mol
Exact Mass538.12
IUPAC Nametert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
SMILESCC(c1cccnc1NC(=O)OC(C)(C)C)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23
InChIInChI=1S/C22H24ClFN6O5S/c1-11(12-7-6-8-25-17(12)28-21(31)35-22(2,3)4)30-9-10-34-19-13-15(14(24)16(23)27-19)26-20(29-18(13)30)36(5,32)33/h6-8,11H,9-10H2,1-5H3,(H,25,28,31)
InChIKeyXTMGJANIHYUGBN-UHFFFAOYSA-N
XLogP3.92
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.99
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate (CID 171525389) is tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate is CC(c1cccnc1NC(=O)OC(C)(C)C)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23.
What is the InChIKey of tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate?
The InChIKey is XTMGJANIHYUGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O5S/c1-11(12-7-6-8-25-17(12)28-21(31)35-22(2,3)4)30-9-10-34-19-13-15(14(24)16(23)27-19)26-20(29-18(13)30)36(5,32)33/h6-8,11H,9-10H2,1-5H3,(H,25,28,31).
What are the key properties of tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate?
tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate has a molecular weight of 538.99 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171525389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).