tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate

C19H25ClFN5O3S — CID 170423053

IUPACtert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25ClFN5O3S/c1-10-9-28-16-11-13(12(21)14(20)23-16)22-17(30-6)24-15(11)26(10)8-7-25(5)18(27)29-19(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyGWBICRBXHROADT-JTQLQIEISA-N
MW457.96 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate (PubChem CID 170423053) has the molecular formula C19H25ClFN5O3S and a molecular weight of 457.96 g/mol. Its IUPAC name is tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate
PubChem CID170423053
Molecular FormulaC19H25ClFN5O3S
Molecular Weight457.96 g/mol
Exact Mass457.14
IUPAC Nametert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate
SMILESCSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25ClFN5O3S/c1-10-9-28-16-11-13(12(21)14(20)23-16)22-17(30-6)24-15(11)26(10)8-7-25(5)18(27)29-19(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyGWBICRBXHROADT-JTQLQIEISA-N
XLogP3.99
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.96
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate 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-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate (CID 170423053) is tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate is CSc1nc2c3c(nc(Cl)c(F)c3n1)OC[C@H](C)N2CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate?
The InChIKey is GWBICRBXHROADT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H25ClFN5O3S/c1-10-9-28-16-11-13(12(21)14(20)23-16)22-17(30-6)24-15(11)26(10)8-7-25(5)18(27)29-19(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate has a molecular weight of 457.96 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(12S)-7-chloro-6-fluoro-12-methyl-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 170423053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).