3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid

C17H15BrClN5O3 — CID 174189609

IUPAC3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid
SMILESN#CC[C@H]1COc2c(Cl)c(Br)cc3ncnc(c23)N1C1CCN(C(=O)O)C1
InChIInChI=1S/C17H15BrClN5O3/c18-11-5-12-13-15(14(11)19)27-7-10(1-3-20)24(16(13)22-8-21-12)9-2-4-23(6-9)17(25)26/h5,8-10H,1-2,4,6-7H2,(H,25,26)/t9?,10-/m0/s1
InChIKeyOUIKHGHWMGDRFI-AXDSSHIGSA-N
MW452.70 g/mol
LogP3.28
Rot. Bonds2

About 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid

3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174189609) has the molecular formula C17H15BrClN5O3 and a molecular weight of 452.70 g/mol. Its IUPAC name is 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid
PubChem CID174189609
Molecular FormulaC17H15BrClN5O3
Molecular Weight452.70 g/mol
Exact Mass451.00
IUPAC Name3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid
SMILESN#CC[C@H]1COc2c(Cl)c(Br)cc3ncnc(c23)N1C1CCN(C(=O)O)C1
InChIInChI=1S/C17H15BrClN5O3/c18-11-5-12-13-15(14(11)19)27-7-10(1-3-20)24(16(13)22-8-21-12)9-2-4-23(6-9)17(25)26/h5,8-10H,1-2,4,6-7H2,(H,25,26)/t9?,10-/m0/s1
InChIKeyOUIKHGHWMGDRFI-AXDSSHIGSA-N
XLogP3.28
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.70
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid (CID 174189609) is 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid is N#CC[C@H]1COc2c(Cl)c(Br)cc3ncnc(c23)N1C1CCN(C(=O)O)C1.
What is the InChIKey of 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is OUIKHGHWMGDRFI-AXDSSHIGSA-N. The full InChI is InChI=1S/C17H15BrClN5O3/c18-11-5-12-13-15(14(11)19)27-7-10(1-3-20)24(16(13)22-8-21-12)9-2-4-23(6-9)17(25)26/h5,8-10H,1-2,4,6-7H2,(H,25,26)/t9?,10-/m0/s1.
What are the key properties of 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid?
3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 452.70 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(12S)-7-bromo-8-chloro-12-(cyanomethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5,7,9(14)-pentaen-13-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174189609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).