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

C23H24BrClFN5O3S — CID 171525457

IUPACtert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCCN2C(C)c1cccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H24BrClFN5O3S/c1-11(12-7-6-8-27-19(12)29-22(32)34-23(2,3)4)31-9-10-33-18-13-17(16(26)14(24)15(18)25)28-21(35-5)30-20(13)31/h6-8,11H,9-10H2,1-5H3,(H,27,29,32)
InChIKeyOADVBEKZKRJJDI-UHFFFAOYSA-N
MW584.90 g/mol
LogP6.61
Rot. Bonds4

About tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[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-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate (PubChem CID 171525457) has the molecular formula C23H24BrClFN5O3S and a molecular weight of 584.90 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[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-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
PubChem CID171525457
Molecular FormulaC23H24BrClFN5O3S
Molecular Weight584.90 g/mol
Exact Mass583.05
IUPAC Nametert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate
SMILESCSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCCN2C(C)c1cccnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H24BrClFN5O3S/c1-11(12-7-6-8-27-19(12)29-22(32)34-23(2,3)4)31-9-10-33-18-13-17(16(26)14(24)15(18)25)28-21(35-5)30-20(13)31/h6-8,11H,9-10H2,1-5H3,(H,27,29,32)
InChIKeyOADVBEKZKRJJDI-UHFFFAOYSA-N
XLogP6.61
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.90
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[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-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[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-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate (CID 171525457) is tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[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-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[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-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate is CSc1nc2c3c(c(Cl)c(Br)c(F)c3n1)OCCN2C(C)c1cccnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate?
The InChIKey is OADVBEKZKRJJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClFN5O3S/c1-11(12-7-6-8-27-19(12)29-22(32)34-23(2,3)4)31-9-10-33-18-13-17(16(26)14(24)15(18)25)28-21(35-5)30-20(13)31/h6-8,11H,9-10H2,1-5H3,(H,27,29,32).
What are the key properties of tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[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-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate has a molecular weight of 584.90 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl)ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 171525457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).