7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C17H13BrClFN6OS — CID 176724652

IUPAC7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILES[C-]#[N+]c1cnn(C)c1CN1CCOc2c(Cl)c(Br)c(F)c3nc(SC)nc1c23
InChIInChI=1S/C17H13BrClFN6OS/c1-21-8-6-22-25(2)9(8)7-26-4-5-27-15-10-14(13(20)11(18)12(15)19)23-17(28-3)24-16(10)26/h6H,4-5,7H2,2-3H3
InChIKeyHYULQCZNKZWSTP-UHFFFAOYSA-N
MW483.75 g/mol
LogP4.59
Rot. Bonds3

About 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 176724652) has the molecular formula C17H13BrClFN6OS and a molecular weight of 483.75 g/mol. Its IUPAC name is 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID176724652
Molecular FormulaC17H13BrClFN6OS
Molecular Weight483.75 g/mol
Exact Mass481.97
IUPAC Name7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILES[C-]#[N+]c1cnn(C)c1CN1CCOc2c(Cl)c(Br)c(F)c3nc(SC)nc1c23
InChIInChI=1S/C17H13BrClFN6OS/c1-21-8-6-22-25(2)9(8)7-26-4-5-27-15-10-14(13(20)11(18)12(15)19)23-17(28-3)24-16(10)26/h6H,4-5,7H2,2-3H3
InChIKeyHYULQCZNKZWSTP-UHFFFAOYSA-N
XLogP4.59
TPSA60.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.75
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene 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

(6R)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,6.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 176852249
tert-butyl 4-(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)piperidine-1-carboxylate
CID 176724676
(7S)-12-bromo-11-chloro-13-fluoro-16-methylsulfanyl-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 171756128
7-bromo-8-chloro-11-cyclopropyl-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 176724713
tert-butyl N-[3-(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)cyclobutyl]carbamate
CID 169181283
12-bromo-11-chloro-2-(2,2-difluoroethyl)-13-fluoro-16-methylsulfanyl-5,9-dioxa-2,15,17-triazatetracyclo[8.7.1.03,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 170771598
7-chloro-13-[(3,5-dimethoxyphenyl)methyl]-6-fluoro-3-methylsulfanyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
CID 176974515
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
tert-butyl 15-bromo-16-chloro-14-fluoro-8-methyl-11-methylsulfanyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-5-carboxylate
CID 171756046
[5-(7-bromo-6-chloro-5,8-difluoro-2-methylsulfanylquinazolin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-6-yl]methanol
CID 171756327
7-bromo-8-chloro-6-fluoro-3-methylsulfanyl-12-(oxan-2-yloxy)-14-(oxolan-3-yl)-10-oxa-2,4,14-triazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
CID 169181459
tert-butyl N-[[(12S)-7-bromo-8-chloro-13-(2,2-difluoroethyl)-6-fluoro-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-yl]methyl]carbamate
CID 176724900

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 176724652) is 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is [C-]#[N+]c1cnn(C)c1CN1CCOc2c(Cl)c(Br)c(F)c3nc(SC)nc1c23.
What is the InChIKey of 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is HYULQCZNKZWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClFN6OS/c1-21-8-6-22-25(2)9(8)7-26-4-5-27-15-10-14(13(20)11(18)12(15)19)23-17(28-3)24-16(10)26/h6H,4-5,7H2,2-3H3.
What are the key properties of 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 483.75 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-chloro-6-fluoro-13-[(4-isocyano-1-methylpyrazol-5-yl)methyl]-3-methylsulfanyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 176724652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).